---
_id: '14193'
abstract:
- lang: eng
  text: "A disentangled representation encodes information about the salient factors\r\nof
    variation in the data independently. Although it is often argued that this\r\nrepresentational
    format is useful in learning to solve many real-world\r\ndown-stream tasks, there
    is little empirical evidence that supports this claim.\r\nIn this paper, we conduct
    a large-scale study that investigates whether\r\ndisentangled representations
    are more suitable for abstract reasoning tasks.\r\nUsing two new tasks similar
    to Raven's Progressive Matrices, we evaluate the\r\nusefulness of the representations
    learned by 360 state-of-the-art unsupervised\r\ndisentanglement models. Based
    on these representations, we train 3600 abstract\r\nreasoning models and observe
    that disentangled representations do in fact lead\r\nto better down-stream performance.
    In particular, they enable quicker learning\r\nusing fewer samples."
article_processing_charge: No
arxiv: 1
author:
- first_name: Sjoerd van
  full_name: Steenkiste, Sjoerd van
  last_name: Steenkiste
- first_name: Francesco
  full_name: Locatello, Francesco
  id: 26cfd52f-2483-11ee-8040-88983bcc06d4
  last_name: Locatello
  orcid: 0000-0002-4850-0683
- first_name: Jürgen
  full_name: Schmidhuber, Jürgen
  last_name: Schmidhuber
- first_name: Olivier
  full_name: Bachem, Olivier
  last_name: Bachem
citation:
  ama: 'Steenkiste S van, Locatello F, Schmidhuber J, Bachem O. Are disentangled representations
    helpful for abstract visual reasoning? In: <i>Advances in Neural Information Processing
    Systems</i>. Vol 32. ; 2019.'
  apa: Steenkiste, S. van, Locatello, F., Schmidhuber, J., &#38; Bachem, O. (2019).
    Are disentangled representations helpful for abstract visual reasoning? In <i>Advances
    in Neural Information Processing Systems</i> (Vol. 32). Vancouver, Canada.
  chicago: Steenkiste, Sjoerd van, Francesco Locatello, Jürgen Schmidhuber, and Olivier
    Bachem. “Are Disentangled Representations Helpful for Abstract Visual Reasoning?”
    In <i>Advances in Neural Information Processing Systems</i>, Vol. 32, 2019.
  ieee: S. van Steenkiste, F. Locatello, J. Schmidhuber, and O. Bachem, “Are disentangled
    representations helpful for abstract visual reasoning?,” in <i>Advances in Neural
    Information Processing Systems</i>, Vancouver, Canada, 2019, vol. 32.
  ista: 'Steenkiste S van, Locatello F, Schmidhuber J, Bachem O. 2019. Are disentangled
    representations helpful for abstract visual reasoning? Advances in Neural Information
    Processing Systems. NeurIPS: Neural Information Processing Systems vol. 32.'
  mla: Steenkiste, Sjoerd van, et al. “Are Disentangled Representations Helpful for
    Abstract Visual Reasoning?” <i>Advances in Neural Information Processing Systems</i>,
    vol. 32, 2019.
  short: S. van Steenkiste, F. Locatello, J. Schmidhuber, O. Bachem, in:, Advances
    in Neural Information Processing Systems, 2019.
conference:
  end_date: 2019-12-14
  location: Vancouver, Canada
  name: 'NeurIPS: Neural Information Processing Systems'
  start_date: 2019-12-08
date_created: 2023-08-22T14:09:53Z
date_published: 2019-05-29T00:00:00Z
date_updated: 2023-09-12T09:02:43Z
day: '29'
department:
- _id: FrLo
extern: '1'
external_id:
  arxiv:
  - '1905.12506'
intvolume: '        32'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.48550/arXiv.1905.12506
month: '05'
oa: 1
oa_version: Preprint
publication: Advances in Neural Information Processing Systems
publication_identifier:
  isbn:
  - '9781713807933'
publication_status: published
quality_controlled: '1'
status: public
title: Are disentangled representations helpful for abstract visual reasoning?
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 32
year: '2019'
...
---
_id: '14197'
abstract:
- lang: eng
  text: "Recently there has been a significant interest in learning disentangled\r\nrepresentations,
    as they promise increased interpretability, generalization to\r\nunseen scenarios
    and faster learning on downstream tasks. In this paper, we\r\ninvestigate the
    usefulness of different notions of disentanglement for\r\nimproving the fairness
    of downstream prediction tasks based on representations.\r\nWe consider the setting
    where the goal is to predict a target variable based on\r\nthe learned representation
    of high-dimensional observations (such as images)\r\nthat depend on both the target
    variable and an \\emph{unobserved} sensitive\r\nvariable. We show that in this
    setting both the optimal and empirical\r\npredictions can be unfair, even if the
    target variable and the sensitive\r\nvariable are independent. Analyzing the representations
    of more than\r\n\\num{12600} trained state-of-the-art disentangled models, we
    observe that\r\nseveral disentanglement scores are consistently correlated with
    increased\r\nfairness, suggesting that disentanglement may be a useful property
    to encourage\r\nfairness when sensitive variables are not observed."
article_processing_charge: No
arxiv: 1
author:
- first_name: Francesco
  full_name: Locatello, Francesco
  id: 26cfd52f-2483-11ee-8040-88983bcc06d4
  last_name: Locatello
  orcid: 0000-0002-4850-0683
- first_name: Gabriele
  full_name: Abbati, Gabriele
  last_name: Abbati
- first_name: Tom
  full_name: Rainforth, Tom
  last_name: Rainforth
- first_name: Stefan
  full_name: Bauer, Stefan
  last_name: Bauer
- first_name: Bernhard
  full_name: Schölkopf, Bernhard
  last_name: Schölkopf
- first_name: Olivier
  full_name: Bachem, Olivier
  last_name: Bachem
citation:
  ama: 'Locatello F, Abbati G, Rainforth T, Bauer S, Schölkopf B, Bachem O. On the
    fairness of disentangled representations. In: <i>Advances in Neural Information
    Processing Systems</i>. Vol 32. ; 2019:14611–14624.'
  apa: Locatello, F., Abbati, G., Rainforth, T., Bauer, S., Schölkopf, B., &#38; Bachem,
    O. (2019). On the fairness of disentangled representations. In <i>Advances in
    Neural Information Processing Systems</i> (Vol. 32, pp. 14611–14624). Vancouver,
    Canada.
  chicago: Locatello, Francesco, Gabriele Abbati, Tom Rainforth, Stefan Bauer, Bernhard
    Schölkopf, and Olivier Bachem. “On the Fairness of Disentangled Representations.”
    In <i>Advances in Neural Information Processing Systems</i>, 32:14611–14624, 2019.
  ieee: F. Locatello, G. Abbati, T. Rainforth, S. Bauer, B. Schölkopf, and O. Bachem,
    “On the fairness of disentangled representations,” in <i>Advances in Neural Information
    Processing Systems</i>, Vancouver, Canada, 2019, vol. 32, pp. 14611–14624.
  ista: 'Locatello F, Abbati G, Rainforth T, Bauer S, Schölkopf B, Bachem O. 2019.
    On the fairness of disentangled representations. Advances in Neural Information
    Processing Systems. NeurIPS: Neural Information Processing Systems vol. 32, 14611–14624.'
  mla: Locatello, Francesco, et al. “On the Fairness of Disentangled Representations.”
    <i>Advances in Neural Information Processing Systems</i>, vol. 32, 2019, pp. 14611–14624.
  short: F. Locatello, G. Abbati, T. Rainforth, S. Bauer, B. Schölkopf, O. Bachem,
    in:, Advances in Neural Information Processing Systems, 2019, pp. 14611–14624.
conference:
  end_date: 2019-12-14
  location: Vancouver, Canada
  name: 'NeurIPS: Neural Information Processing Systems'
  start_date: 2019-12-08
date_created: 2023-08-22T14:12:28Z
date_published: 2019-12-08T00:00:00Z
date_updated: 2023-09-12T09:37:22Z
day: '08'
department:
- _id: FrLo
extern: '1'
external_id:
  arxiv:
  - '1905.13662'
intvolume: '        32'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1905.13662
month: '12'
oa: 1
oa_version: Preprint
page: 14611–14624
publication: Advances in Neural Information Processing Systems
publication_identifier:
  isbn:
  - '9781713807933'
publication_status: published
quality_controlled: '1'
scopus_import: '1'
status: public
title: On the fairness of disentangled representations
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 32
year: '2019'
...
---
_id: '14200'
abstract:
- lang: eng
  text: "The key idea behind the unsupervised learning of disentangled representations\r\nis
    that real-world data is generated by a few explanatory factors of variation\r\nwhich
    can be recovered by unsupervised learning algorithms. In this paper, we\r\nprovide
    a sober look at recent progress in the field and challenge some common\r\nassumptions.
    We first theoretically show that the unsupervised learning of\r\ndisentangled
    representations is fundamentally impossible without inductive\r\nbiases on both
    the models and the data. Then, we train more than 12000 models\r\ncovering most
    prominent methods and evaluation metrics in a reproducible\r\nlarge-scale experimental
    study on seven different data sets. We observe that\r\nwhile the different methods
    successfully enforce properties ``encouraged'' by\r\nthe corresponding losses,
    well-disentangled models seemingly cannot be\r\nidentified without supervision.
    Furthermore, increased disentanglement does not\r\nseem to lead to a decreased
    sample complexity of learning for downstream tasks.\r\nOur results suggest that
    future work on disentanglement learning should be\r\nexplicit about the role of
    inductive biases and (implicit) supervision,\r\ninvestigate concrete benefits
    of enforcing disentanglement of the learned\r\nrepresentations, and consider a
    reproducible experimental setup covering\r\nseveral data sets."
article_processing_charge: No
arxiv: 1
author:
- first_name: Francesco
  full_name: Locatello, Francesco
  id: 26cfd52f-2483-11ee-8040-88983bcc06d4
  last_name: Locatello
  orcid: 0000-0002-4850-0683
- first_name: Stefan
  full_name: Bauer, Stefan
  last_name: Bauer
- first_name: Mario
  full_name: Lucic, Mario
  last_name: Lucic
- first_name: Gunnar
  full_name: Rätsch, Gunnar
  last_name: Rätsch
- first_name: Sylvain
  full_name: Gelly, Sylvain
  last_name: Gelly
- first_name: Bernhard
  full_name: Schölkopf, Bernhard
  last_name: Schölkopf
- first_name: Olivier
  full_name: Bachem, Olivier
  last_name: Bachem
citation:
  ama: 'Locatello F, Bauer S, Lucic M, et al. Challenging common assumptions in the
    unsupervised learning of disentangled representations. In: <i>Proceedings of the
    36th International Conference on Machine Learning</i>. Vol 97. ML Research Press;
    2019:4114-4124.'
  apa: 'Locatello, F., Bauer, S., Lucic, M., Rätsch, G., Gelly, S., Schölkopf, B.,
    &#38; Bachem, O. (2019). Challenging common assumptions in the unsupervised learning
    of disentangled representations. In <i>Proceedings of the 36th International Conference
    on Machine Learning</i> (Vol. 97, pp. 4114–4124). Long Beach, CA, United States:
    ML Research Press.'
  chicago: Locatello, Francesco, Stefan Bauer, Mario Lucic, Gunnar Rätsch, Sylvain
    Gelly, Bernhard Schölkopf, and Olivier Bachem. “Challenging Common Assumptions
    in the Unsupervised Learning of Disentangled Representations.” In <i>Proceedings
    of the 36th International Conference on Machine Learning</i>, 97:4114–24. ML Research
    Press, 2019.
  ieee: F. Locatello <i>et al.</i>, “Challenging common assumptions in the unsupervised
    learning of disentangled representations,” in <i>Proceedings of the 36th International
    Conference on Machine Learning</i>, Long Beach, CA, United States, 2019, vol.
    97, pp. 4114–4124.
  ista: Locatello F, Bauer S, Lucic M, Rätsch G, Gelly S, Schölkopf B, Bachem O. 2019.
    Challenging common assumptions in the unsupervised learning of disentangled representations.
    Proceedings of the 36th International Conference on Machine Learning. International
    Conference on Machine Learning vol. 97, 4114–4124.
  mla: Locatello, Francesco, et al. “Challenging Common Assumptions in the Unsupervised
    Learning of Disentangled Representations.” <i>Proceedings of the 36th International
    Conference on Machine Learning</i>, vol. 97, ML Research Press, 2019, pp. 4114–24.
  short: F. Locatello, S. Bauer, M. Lucic, G. Rätsch, S. Gelly, B. Schölkopf, O. Bachem,
    in:, Proceedings of the 36th International Conference on Machine Learning, ML
    Research Press, 2019, pp. 4114–4124.
conference:
  end_date: 2019-06-15
  location: Long Beach, CA, United States
  name: International Conference on Machine Learning
  start_date: 2019-06-10
date_created: 2023-08-22T14:13:08Z
date_published: 2019-06-09T00:00:00Z
date_updated: 2023-09-13T07:45:30Z
day: '09'
department:
- _id: FrLo
extern: '1'
external_id:
  arxiv:
  - '1811.12359'
intvolume: '        97'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1811.12359
month: '06'
oa: 1
oa_version: Preprint
page: 4114-4124
publication: Proceedings of the 36th International Conference on Machine Learning
publication_status: published
publisher: ML Research Press
quality_controlled: '1'
scopus_import: '1'
status: public
title: Challenging common assumptions in the unsupervised learning of disentangled
  representations
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 97
year: '2019'
...
---
_id: '14299'
abstract:
- lang: eng
  text: DNA origami nano-objects are usually designed around generic single-stranded
    “scaffolds”. Many properties of the target object are determined by details of
    those generic scaffold sequences. Here, we enable designers to fully specify the
    target structure not only in terms of desired 3D shape but also in terms of the
    sequences used. To this end, we built design tools to construct scaffold sequences
    de novo based on strand diagrams, and we developed scalable production methods
    for creating design-specific scaffold strands with fully user-defined sequences.
    We used 17 custom scaffolds having different lengths and sequence properties to
    study the influence of sequence redundancy and sequence composition on multilayer
    DNA origami assembly and to realize efficient one-pot assembly of multiscaffold
    DNA origami objects. Furthermore, as examples for functionalized scaffolds, we
    created a scaffold that enables direct, covalent cross-linking of DNA origami
    via UV irradiation, and we built DNAzyme-containing scaffolds that allow postfolding
    DNA origami domain separation.
article_processing_charge: No
article_type: original
author:
- first_name: Engelhardt
  full_name: FAS, Engelhardt
  last_name: FAS
- first_name: Florian M
  full_name: Praetorius, Florian M
  id: dfec9381-4341-11ee-8fd8-faa02bba7d62
  last_name: Praetorius
- first_name: CH
  full_name: Wachauf, CH
  last_name: Wachauf
- first_name: G
  full_name: Brüggenthies, G
  last_name: Brüggenthies
- first_name: F
  full_name: Kohler, F
  last_name: Kohler
- first_name: B
  full_name: Kick, B
  last_name: Kick
- first_name: KL
  full_name: Kadletz, KL
  last_name: Kadletz
- first_name: PN
  full_name: Pham, PN
  last_name: Pham
- first_name: KL
  full_name: Behler, KL
  last_name: Behler
- first_name: T
  full_name: Gerling, T
  last_name: Gerling
- first_name: H
  full_name: Dietz, H
  last_name: Dietz
citation:
  ama: FAS E, Praetorius FM, Wachauf C, et al. Custom-size, functional, and durable
    DNA origami with design-specific scaffolds. <i>ACS Nano</i>. 2019;13(5):5015-5027.
    doi:<a href="https://doi.org/10.1021/acsnano.9b01025">10.1021/acsnano.9b01025</a>
  apa: FAS, E., Praetorius, F. M., Wachauf, C., Brüggenthies, G., Kohler, F., Kick,
    B., … Dietz, H. (2019). Custom-size, functional, and durable DNA origami with
    design-specific scaffolds. <i>ACS Nano</i>. ACS Publications. <a href="https://doi.org/10.1021/acsnano.9b01025">https://doi.org/10.1021/acsnano.9b01025</a>
  chicago: FAS, Engelhardt, Florian M Praetorius, CH Wachauf, G Brüggenthies, F Kohler,
    B Kick, KL Kadletz, et al. “Custom-Size, Functional, and Durable DNA Origami with
    Design-Specific Scaffolds.” <i>ACS Nano</i>. ACS Publications, 2019. <a href="https://doi.org/10.1021/acsnano.9b01025">https://doi.org/10.1021/acsnano.9b01025</a>.
  ieee: E. FAS <i>et al.</i>, “Custom-size, functional, and durable DNA origami with
    design-specific scaffolds,” <i>ACS Nano</i>, vol. 13, no. 5. ACS Publications,
    pp. 5015–5027, 2019.
  ista: FAS E, Praetorius FM, Wachauf C, Brüggenthies G, Kohler F, Kick B, Kadletz
    K, Pham P, Behler K, Gerling T, Dietz H. 2019. Custom-size, functional, and durable
    DNA origami with design-specific scaffolds. ACS Nano. 13(5), 5015–5027.
  mla: FAS, Engelhardt, et al. “Custom-Size, Functional, and Durable DNA Origami with
    Design-Specific Scaffolds.” <i>ACS Nano</i>, vol. 13, no. 5, ACS Publications,
    2019, pp. 5015–27, doi:<a href="https://doi.org/10.1021/acsnano.9b01025">10.1021/acsnano.9b01025</a>.
  short: E. FAS, F.M. Praetorius, C. Wachauf, G. Brüggenthies, F. Kohler, B. Kick,
    K. Kadletz, P. Pham, K. Behler, T. Gerling, H. Dietz, ACS Nano 13 (2019) 5015–5027.
date_created: 2023-09-06T12:48:47Z
date_published: 2019-04-16T00:00:00Z
date_updated: 2023-11-07T12:17:31Z
day: '16'
doi: 10.1021/acsnano.9b01025
extern: '1'
external_id:
  pmid:
  - '30990672'
intvolume: '        13'
issue: '5'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1021/acsnano.9b01025
month: '04'
oa: 1
oa_version: Published Version
page: 5015-5027
pmid: 1
publication: ACS Nano
publication_identifier:
  eissn:
  - 1936-086x
  issn:
  - 1936-0851
publication_status: published
publisher: ACS Publications
quality_controlled: '1'
scopus_import: '1'
status: public
title: Custom-size, functional, and durable DNA origami with design-specific scaffolds
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 13
year: '2019'
...
---
_id: '9016'
abstract:
- lang: eng
  text: Inhibiting the histone H3–ASF1 (anti‐silencing function 1) protein–protein
    interaction (PPI) represents a potential approach for treating numerous cancers.
    As an α‐helix‐mediated PPI, constraining the key histone H3 helix (residues 118–135)
    is a strategy through which chemical probes might be elaborated to test this hypothesis.
    In this work, variant H3118–135 peptides bearing pentenylglycine residues at the
    i and i+4 positions were constrained by olefin metathesis. Biophysical analyses
    revealed that promotion of a bioactive helical conformation depends on the position
    at which the constraint is introduced, but that the potency of binding towards
    ASF1 is unaffected by the constraint and instead that enthalpy–entropy compensation
    occurs.
article_processing_charge: No
article_type: original
author:
- first_name: May M
  full_name: Bakail, May M
  id: FB3C3F8E-522F-11EA-B186-22963DDC885E
  last_name: Bakail
  orcid: 0000-0002-9592-1587
- first_name: Silvia
  full_name: Rodriguez‐Marin, Silvia
  last_name: Rodriguez‐Marin
- first_name: Zsófia
  full_name: Hegedüs, Zsófia
  last_name: Hegedüs
- first_name: Marie E.
  full_name: Perrin, Marie E.
  last_name: Perrin
- first_name: Françoise
  full_name: Ochsenbein, Françoise
  last_name: Ochsenbein
- first_name: Andrew J.
  full_name: Wilson, Andrew J.
  last_name: Wilson
citation:
  ama: Bakail MM, Rodriguez‐Marin S, Hegedüs Z, Perrin ME, Ochsenbein F, Wilson AJ.
    Recognition of ASF1 by using hydrocarbon‐constrained peptides. <i>ChemBioChem</i>.
    2019;20(7):891-895. doi:<a href="https://doi.org/10.1002/cbic.201800633">10.1002/cbic.201800633</a>
  apa: Bakail, M. M., Rodriguez‐Marin, S., Hegedüs, Z., Perrin, M. E., Ochsenbein,
    F., &#38; Wilson, A. J. (2019). Recognition of ASF1 by using hydrocarbon‐constrained
    peptides. <i>ChemBioChem</i>. Wiley. <a href="https://doi.org/10.1002/cbic.201800633">https://doi.org/10.1002/cbic.201800633</a>
  chicago: Bakail, May M, Silvia Rodriguez‐Marin, Zsófia Hegedüs, Marie E. Perrin,
    Françoise Ochsenbein, and Andrew J. Wilson. “Recognition of ASF1 by Using Hydrocarbon‐constrained
    Peptides.” <i>ChemBioChem</i>. Wiley, 2019. <a href="https://doi.org/10.1002/cbic.201800633">https://doi.org/10.1002/cbic.201800633</a>.
  ieee: M. M. Bakail, S. Rodriguez‐Marin, Z. Hegedüs, M. E. Perrin, F. Ochsenbein,
    and A. J. Wilson, “Recognition of ASF1 by using hydrocarbon‐constrained peptides,”
    <i>ChemBioChem</i>, vol. 20, no. 7. Wiley, pp. 891–895, 2019.
  ista: Bakail MM, Rodriguez‐Marin S, Hegedüs Z, Perrin ME, Ochsenbein F, Wilson AJ.
    2019. Recognition of ASF1 by using hydrocarbon‐constrained peptides. ChemBioChem.
    20(7), 891–895.
  mla: Bakail, May M., et al. “Recognition of ASF1 by Using Hydrocarbon‐constrained
    Peptides.” <i>ChemBioChem</i>, vol. 20, no. 7, Wiley, 2019, pp. 891–95, doi:<a
    href="https://doi.org/10.1002/cbic.201800633">10.1002/cbic.201800633</a>.
  short: M.M. Bakail, S. Rodriguez‐Marin, Z. Hegedüs, M.E. Perrin, F. Ochsenbein,
    A.J. Wilson, ChemBioChem 20 (2019) 891–895.
date_created: 2021-01-19T10:59:14Z
date_published: 2019-04-01T00:00:00Z
date_updated: 2023-02-23T13:46:48Z
day: '01'
doi: 10.1002/cbic.201800633
extern: '1'
intvolume: '        20'
issue: '7'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: ' https://doi.org/10.1002/cbic.201800633'
month: '04'
oa: 1
oa_version: Published Version
page: 891-895
publication: ChemBioChem
publication_identifier:
  issn:
  - 1439-4227
  - 1439-7633
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Recognition of ASF1 by using hydrocarbon‐constrained peptides
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 20
year: '2019'
...
---
_id: '9018'
abstract:
- lang: eng
  text: Anti-silencing function 1 (ASF1) is a conserved H3-H4 histone chaperone involved
    in histone dynamics during replication, transcription, and DNA repair. Overexpressed
    in proliferating tissues including many tumors, ASF1 has emerged as a promising
    therapeutic target. Here, we combine structural, computational, and biochemical
    approaches to design peptides that inhibit the ASF1-histone interaction. Starting
    from the structure of the human ASF1-histone complex, we developed a rational
    design strategy combining epitope tethering and optimization of interface contacts
    to identify a potent peptide inhibitor with a dissociation constant of 3 nM. When
    introduced into cultured cells, the inhibitors impair cell proliferation, perturb
    cell-cycle progression, and reduce cell migration and invasion in a manner commensurate
    with their affinity for ASF1. Finally, we find that direct injection of the most
    potent ASF1 peptide inhibitor in mouse allografts reduces tumor growth. Our results
    open new avenues to use ASF1 inhibitors as promising leads for cancer therapy.
article_processing_charge: No
article_type: original
author:
- first_name: May M
  full_name: Bakail, May M
  id: FB3C3F8E-522F-11EA-B186-22963DDC885E
  last_name: Bakail
  orcid: 0000-0002-9592-1587
- first_name: Albane
  full_name: Gaubert, Albane
  last_name: Gaubert
- first_name: Jessica
  full_name: Andreani, Jessica
  last_name: Andreani
- first_name: Gwenaëlle
  full_name: Moal, Gwenaëlle
  last_name: Moal
- first_name: Guillaume
  full_name: Pinna, Guillaume
  last_name: Pinna
- first_name: Ekaterina
  full_name: Boyarchuk, Ekaterina
  last_name: Boyarchuk
- first_name: Marie-Cécile
  full_name: Gaillard, Marie-Cécile
  last_name: Gaillard
- first_name: Regis
  full_name: Courbeyrette, Regis
  last_name: Courbeyrette
- first_name: Carl
  full_name: Mann, Carl
  last_name: Mann
- first_name: Jean-Yves
  full_name: Thuret, Jean-Yves
  last_name: Thuret
- first_name: Bérengère
  full_name: Guichard, Bérengère
  last_name: Guichard
- first_name: Brice
  full_name: Murciano, Brice
  last_name: Murciano
- first_name: Nicolas
  full_name: Richet, Nicolas
  last_name: Richet
- first_name: Adeline
  full_name: Poitou, Adeline
  last_name: Poitou
- first_name: Claire
  full_name: Frederic, Claire
  last_name: Frederic
- first_name: Marie-Hélène
  full_name: Le Du, Marie-Hélène
  last_name: Le Du
- first_name: Morgane
  full_name: Agez, Morgane
  last_name: Agez
- first_name: Caroline
  full_name: Roelants, Caroline
  last_name: Roelants
- first_name: Zachary A.
  full_name: Gurard-Levin, Zachary A.
  last_name: Gurard-Levin
- first_name: Geneviève
  full_name: Almouzni, Geneviève
  last_name: Almouzni
- first_name: Nadia
  full_name: Cherradi, Nadia
  last_name: Cherradi
- first_name: Raphael
  full_name: Guerois, Raphael
  last_name: Guerois
- first_name: Françoise
  full_name: Ochsenbein, Françoise
  last_name: Ochsenbein
citation:
  ama: Bakail MM, Gaubert A, Andreani J, et al. Design on a rational basis of high-affinity
    peptides inhibiting the histone chaperone ASF1. <i>Cell Chemical Biology</i>.
    2019;26(11):1573-1585.e10. doi:<a href="https://doi.org/10.1016/j.chembiol.2019.09.002">10.1016/j.chembiol.2019.09.002</a>
  apa: Bakail, M. M., Gaubert, A., Andreani, J., Moal, G., Pinna, G., Boyarchuk, E.,
    … Ochsenbein, F. (2019). Design on a rational basis of high-affinity peptides
    inhibiting the histone chaperone ASF1. <i>Cell Chemical Biology</i>. Elsevier.
    <a href="https://doi.org/10.1016/j.chembiol.2019.09.002">https://doi.org/10.1016/j.chembiol.2019.09.002</a>
  chicago: Bakail, May M, Albane Gaubert, Jessica Andreani, Gwenaëlle Moal, Guillaume
    Pinna, Ekaterina Boyarchuk, Marie-Cécile Gaillard, et al. “Design on a Rational
    Basis of High-Affinity Peptides Inhibiting the Histone Chaperone ASF1.” <i>Cell
    Chemical Biology</i>. Elsevier, 2019. <a href="https://doi.org/10.1016/j.chembiol.2019.09.002">https://doi.org/10.1016/j.chembiol.2019.09.002</a>.
  ieee: M. M. Bakail <i>et al.</i>, “Design on a rational basis of high-affinity peptides
    inhibiting the histone chaperone ASF1,” <i>Cell Chemical Biology</i>, vol. 26,
    no. 11. Elsevier, p. 1573–1585.e10, 2019.
  ista: Bakail MM, Gaubert A, Andreani J, Moal G, Pinna G, Boyarchuk E, Gaillard M-C,
    Courbeyrette R, Mann C, Thuret J-Y, Guichard B, Murciano B, Richet N, Poitou A,
    Frederic C, Le Du M-H, Agez M, Roelants C, Gurard-Levin ZA, Almouzni G, Cherradi
    N, Guerois R, Ochsenbein F. 2019. Design on a rational basis of high-affinity
    peptides inhibiting the histone chaperone ASF1. Cell Chemical Biology. 26(11),
    1573–1585.e10.
  mla: Bakail, May M., et al. “Design on a Rational Basis of High-Affinity Peptides
    Inhibiting the Histone Chaperone ASF1.” <i>Cell Chemical Biology</i>, vol. 26,
    no. 11, Elsevier, 2019, p. 1573–1585.e10, doi:<a href="https://doi.org/10.1016/j.chembiol.2019.09.002">10.1016/j.chembiol.2019.09.002</a>.
  short: M.M. Bakail, A. Gaubert, J. Andreani, G. Moal, G. Pinna, E. Boyarchuk, M.-C.
    Gaillard, R. Courbeyrette, C. Mann, J.-Y. Thuret, B. Guichard, B. Murciano, N.
    Richet, A. Poitou, C. Frederic, M.-H. Le Du, M. Agez, C. Roelants, Z.A. Gurard-Levin,
    G. Almouzni, N. Cherradi, R. Guerois, F. Ochsenbein, Cell Chemical Biology 26
    (2019) 1573–1585.e10.
date_created: 2021-01-19T11:04:50Z
date_published: 2019-11-21T00:00:00Z
date_updated: 2023-02-23T13:46:53Z
day: '21'
doi: 10.1016/j.chembiol.2019.09.002
extern: '1'
external_id:
  pmid:
  - '31543461'
intvolume: '        26'
issue: '11'
keyword:
- Clinical Biochemistry
- Molecular Medicine
- Biochemistry
- Molecular Biology
- Pharmacology
- Drug Discovery
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1016/j.chembiol.2019.09.002
month: '11'
oa: 1
oa_version: Published Version
page: 1573-1585.e10
pmid: 1
publication: Cell Chemical Biology
publication_identifier:
  issn:
  - 2451-9456
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: Design on a rational basis of high-affinity peptides inhibiting the histone
  chaperone ASF1
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 26
year: '2019'
...
---
_id: '9060'
abstract:
- lang: eng
  text: Molecular motors are essential to the living, generating fluctuations that
    boost transport and assist assembly. Active colloids, that consume energy to move,
    hold similar potential for man-made materials controlled by forces generated from
    within. Yet, their use as a powerhouse in materials science lacks. Here we show
    a massive acceleration of the annealing of a monolayer of passive beads by moderate
    addition of self-propelled microparticles. We rationalize our observations with
    a model of collisions that drive active fluctuations and activate the annealing.
    The experiment is quantitatively compared with Brownian dynamic simulations that
    further unveil a dynamical transition in the mechanism of annealing. Active dopants
    travel uniformly in the system or co-localize at the grain boundaries as a result
    of the persistence of their motion. Our findings uncover the potential of internal
    activity to control materials and lay the groundwork for the rise of materials
    science beyond equilibrium.
article_number: '3380'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Sophie
  full_name: Ramananarivo, Sophie
  last_name: Ramananarivo
- first_name: Etienne
  full_name: Ducrot, Etienne
  last_name: Ducrot
- first_name: Jérémie A
  full_name: Palacci, Jérémie A
  id: 8fb92548-2b22-11eb-b7c1-a3f0d08d7c7d
  last_name: Palacci
  orcid: 0000-0002-7253-9465
citation:
  ama: Ramananarivo S, Ducrot E, Palacci JA. Activity-controlled annealing of colloidal
    monolayers. <i>Nature Communications</i>. 2019;10(1). doi:<a href="https://doi.org/10.1038/s41467-019-11362-y">10.1038/s41467-019-11362-y</a>
  apa: Ramananarivo, S., Ducrot, E., &#38; Palacci, J. A. (2019). Activity-controlled
    annealing of colloidal monolayers. <i>Nature Communications</i>. Springer Nature.
    <a href="https://doi.org/10.1038/s41467-019-11362-y">https://doi.org/10.1038/s41467-019-11362-y</a>
  chicago: Ramananarivo, Sophie, Etienne Ducrot, and Jérémie A Palacci. “Activity-Controlled
    Annealing of Colloidal Monolayers.” <i>Nature Communications</i>. Springer Nature,
    2019. <a href="https://doi.org/10.1038/s41467-019-11362-y">https://doi.org/10.1038/s41467-019-11362-y</a>.
  ieee: S. Ramananarivo, E. Ducrot, and J. A. Palacci, “Activity-controlled annealing
    of colloidal monolayers,” <i>Nature Communications</i>, vol. 10, no. 1. Springer
    Nature, 2019.
  ista: Ramananarivo S, Ducrot E, Palacci JA. 2019. Activity-controlled annealing
    of colloidal monolayers. Nature Communications. 10(1), 3380.
  mla: Ramananarivo, Sophie, et al. “Activity-Controlled Annealing of Colloidal Monolayers.”
    <i>Nature Communications</i>, vol. 10, no. 1, 3380, Springer Nature, 2019, doi:<a
    href="https://doi.org/10.1038/s41467-019-11362-y">10.1038/s41467-019-11362-y</a>.
  short: S. Ramananarivo, E. Ducrot, J.A. Palacci, Nature Communications 10 (2019).
date_created: 2021-02-02T13:43:36Z
date_published: 2019-07-29T00:00:00Z
date_updated: 2023-02-23T13:47:59Z
day: '29'
ddc:
- '530'
doi: 10.1038/s41467-019-11362-y
extern: '1'
external_id:
  arxiv:
  - '1909.07382'
  pmid:
  - '31358762'
file:
- access_level: open_access
  checksum: 70c6e5d6fbea0932b0669505ab6633ec
  content_type: application/pdf
  creator: cziletti
  date_created: 2021-02-02T13:47:21Z
  date_updated: 2021-02-02T13:47:21Z
  file_id: '9061'
  file_name: 2019_NatureComm_Ramananarivo.pdf
  file_size: 2820337
  relation: main_file
  success: 1
file_date_updated: 2021-02-02T13:47:21Z
has_accepted_license: '1'
intvolume: '        10'
issue: '1'
keyword:
- General Biochemistry
- Genetics and Molecular Biology
- General Physics and Astronomy
- General Chemistry
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
pmid: 1
publication: Nature Communications
publication_identifier:
  issn:
  - 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: Activity-controlled annealing of colloidal monolayers
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: D865714E-FA4E-11E9-B85B-F5C5E5697425
volume: 10
year: '2019'
...
---
_id: '9261'
abstract:
- lang: eng
  text: 'Bending-active structures are able to efficiently produce complex curved
    shapes starting from flat panels. The desired deformation of the panels derives
    from the proper selection of their elastic properties. Optimized panels, called
    FlexMaps, are designed such that, once they are bent and assembled, the resulting
    static equilibrium configuration matches a desired input 3D shape. The FlexMaps
    elastic properties are controlled by locally varying spiraling geometric mesostructures,
    which are optimized in size and shape to match the global curvature (i.e., bending
    requests) of the target shape. The design pipeline starts from a quad mesh representing
    the input 3D shape, which defines the edge size and the total amount of spirals:
    every quad will embed one spiral. Then, an optimization algorithm tunes the geometry
    of the spirals by using a simplified pre-computed rod model. This rod model is
    derived from a non-linear regression algorithm which approximates the non-linear
    behavior of solid FEM spiral models subject to hundreds of load combinations.
    This innovative pipeline has been applied to the project of a lightweight plywood
    pavilion named FlexMaps Pavilion, which is a single-layer piecewise twisted arc
    that fits a bounding box of 3.90x3.96x3.25 meters.'
article_processing_charge: No
author:
- first_name: Francesco
  full_name: Laccone, Francesco
  last_name: Laccone
- first_name: Luigi
  full_name: Malomo, Luigi
  last_name: Malomo
- first_name: Jesus
  full_name: Perez Rodriguez, Jesus
  id: 2DC83906-F248-11E8-B48F-1D18A9856A87
  last_name: Perez Rodriguez
- first_name: Nico
  full_name: Pietroni, Nico
  last_name: Pietroni
- first_name: Federico
  full_name: Ponchio, Federico
  last_name: Ponchio
- first_name: Bernd
  full_name: Bickel, Bernd
  id: 49876194-F248-11E8-B48F-1D18A9856A87
  last_name: Bickel
  orcid: 0000-0001-6511-9385
- first_name: Paolo
  full_name: Cignoni, Paolo
  last_name: Cignoni
citation:
  ama: 'Laccone F, Malomo L, Perez Rodriguez J, et al. FlexMaps Pavilion: A twisted
    arc made of mesostructured flat flexible panels. In: <i>IASS Symposium 2019 -
    60th Anniversary Symposium of the International Association for Shell and Spatial
    Structures; Structural Membranes 2019 - 9th International Conference on Textile
    Composites and Inflatable Structures, FORM and FORCE</i>. International Center
    for Numerical Methods in Engineering; 2019:509-515.'
  apa: 'Laccone, F., Malomo, L., Perez Rodriguez, J., Pietroni, N., Ponchio, F., Bickel,
    B., &#38; Cignoni, P. (2019). FlexMaps Pavilion: A twisted arc made of mesostructured
    flat flexible panels. In <i>IASS Symposium 2019 - 60th Anniversary Symposium of
    the International Association for Shell and Spatial Structures; Structural Membranes
    2019 - 9th International Conference on Textile Composites and Inflatable Structures,
    FORM and FORCE</i> (pp. 509–515). Barcelona, Spain: International Center for Numerical
    Methods in Engineering.'
  chicago: 'Laccone, Francesco, Luigi Malomo, Jesus Perez Rodriguez, Nico Pietroni,
    Federico Ponchio, Bernd Bickel, and Paolo Cignoni. “FlexMaps Pavilion: A Twisted
    Arc Made of Mesostructured Flat Flexible Panels.” In <i>IASS Symposium 2019 -
    60th Anniversary Symposium of the International Association for Shell and Spatial
    Structures; Structural Membranes 2019 - 9th International Conference on Textile
    Composites and Inflatable Structures, FORM and FORCE</i>, 509–15. International
    Center for Numerical Methods in Engineering, 2019.'
  ieee: 'F. Laccone <i>et al.</i>, “FlexMaps Pavilion: A twisted arc made of mesostructured
    flat flexible panels,” in <i>IASS Symposium 2019 - 60th Anniversary Symposium
    of the International Association for Shell and Spatial Structures; Structural
    Membranes 2019 - 9th International Conference on Textile Composites and Inflatable
    Structures, FORM and FORCE</i>, Barcelona, Spain, 2019, pp. 509–515.'
  ista: 'Laccone F, Malomo L, Perez Rodriguez J, Pietroni N, Ponchio F, Bickel B,
    Cignoni P. 2019. FlexMaps Pavilion: A twisted arc made of mesostructured flat
    flexible panels. IASS Symposium 2019 - 60th Anniversary Symposium of the International
    Association for Shell and Spatial Structures; Structural Membranes 2019 - 9th
    International Conference on Textile Composites and Inflatable Structures, FORM
    and FORCE. IASS: International Association for Shell and Spatial Structures, 509–515.'
  mla: 'Laccone, Francesco, et al. “FlexMaps Pavilion: A Twisted Arc Made of Mesostructured
    Flat Flexible Panels.” <i>IASS Symposium 2019 - 60th Anniversary Symposium of
    the International Association for Shell and Spatial Structures; Structural Membranes
    2019 - 9th International Conference on Textile Composites and Inflatable Structures,
    FORM and FORCE</i>, International Center for Numerical Methods in Engineering,
    2019, pp. 509–15.'
  short: F. Laccone, L. Malomo, J. Perez Rodriguez, N. Pietroni, F. Ponchio, B. Bickel,
    P. Cignoni, in:, IASS Symposium 2019 - 60th Anniversary Symposium of the International
    Association for Shell and Spatial Structures; Structural Membranes 2019 - 9th
    International Conference on Textile Composites and Inflatable Structures, FORM
    and FORCE, International Center for Numerical Methods in Engineering, 2019, pp.
    509–515.
conference:
  end_date: 2019-10-10
  location: Barcelona, Spain
  name: 'IASS: International Association for Shell and Spatial Structures'
  start_date: 2019-10-07
date_created: 2021-03-21T23:01:21Z
date_published: 2019-10-10T00:00:00Z
date_updated: 2023-09-08T11:21:54Z
day: '10'
department:
- _id: BeBi
external_id:
  isi:
  - '000563497600059'
isi: 1
language:
- iso: eng
month: '10'
oa_version: None
page: 509-515
publication: IASS Symposium 2019 - 60th Anniversary Symposium of the International
  Association for Shell and Spatial Structures; Structural Membranes 2019 - 9th International
  Conference on Textile Composites and Inflatable Structures, FORM and FORCE
publication_identifier:
  isbn:
  - '9788412110104'
  issn:
  - 2518-6582
publication_status: published
publisher: International Center for Numerical Methods in Engineering
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'FlexMaps Pavilion: A twisted arc made of mesostructured flat flexible panels'
type: conference
user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1
year: '2019'
...
---
_id: '9460'
abstract:
- lang: eng
  text: Epigenetic reprogramming is required for proper regulation of gene expression
    in eukaryotic organisms. In Arabidopsis, active DNA demethylation is crucial for
    seed viability, pollen function, and successful reproduction. The DEMETER (DME)
    DNA glycosylase initiates localized DNA demethylation in vegetative and central
    cells, so-called companion cells that are adjacent to sperm and egg gametes, respectively.
    In rice, the central cell genome displays local DNA hypomethylation, suggesting
    that active DNA demethylation also occurs in rice; however, the enzyme responsible
    for this process is unknown. One candidate is the rice REPRESSOR OF SILENCING
    1a (ROS1a) gene, which is related to DME and is essential for rice seed viability
    and pollen function. Here, we report genome-wide analyses of DNA methylation in
    wild-type and ros1a mutant sperm and vegetative cells. We find that the rice vegetative
    cell genome is locally hypomethylated compared with sperm by a process that requires
    ROS1a activity. We show that many ROS1a target sequences in the vegetative cell
    are hypomethylated in the rice central cell, suggesting that ROS1a also demethylates
    the central cell genome. Similar to Arabidopsis, we show that sperm non-CG methylation
    is indirectly promoted by DNA demethylation in the vegetative cell. These results
    reveal that DNA glycosylase-mediated DNA demethylation processes are conserved
    in Arabidopsis and rice, plant species that diverged 150 million years ago. Finally,
    although global non-CG methylation levels of sperm and egg differ, the maternal
    and paternal embryo genomes show similar non-CG methylation levels, suggesting
    that rice gamete genomes undergo dynamic DNA methylation reprogramming after cell
    fusion.
article_processing_charge: No
article_type: original
author:
- first_name: M. Yvonne
  full_name: Kim, M. Yvonne
  last_name: Kim
- first_name: Akemi
  full_name: Ono, Akemi
  last_name: Ono
- first_name: Stefan
  full_name: Scholten, Stefan
  last_name: Scholten
- first_name: Tetsu
  full_name: Kinoshita, Tetsu
  last_name: Kinoshita
- first_name: Daniel
  full_name: Zilberman, Daniel
  id: 6973db13-dd5f-11ea-814e-b3e5455e9ed1
  last_name: Zilberman
  orcid: 0000-0002-0123-8649
- first_name: Takashi
  full_name: Okamoto, Takashi
  last_name: Okamoto
- first_name: Robert L.
  full_name: Fischer, Robert L.
  last_name: Fischer
citation:
  ama: Kim MY, Ono A, Scholten S, et al. DNA demethylation by ROS1a in rice vegetative
    cells promotes methylation in sperm. <i>Proceedings of the National Academy of
    Sciences</i>. 2019;116(19):9652-9657. doi:<a href="https://doi.org/10.1073/pnas.1821435116">10.1073/pnas.1821435116</a>
  apa: Kim, M. Y., Ono, A., Scholten, S., Kinoshita, T., Zilberman, D., Okamoto, T.,
    &#38; Fischer, R. L. (2019). DNA demethylation by ROS1a in rice vegetative cells
    promotes methylation in sperm. <i>Proceedings of the National Academy of Sciences</i>.
    National Academy of Sciences. <a href="https://doi.org/10.1073/pnas.1821435116">https://doi.org/10.1073/pnas.1821435116</a>
  chicago: Kim, M. Yvonne, Akemi Ono, Stefan Scholten, Tetsu Kinoshita, Daniel Zilberman,
    Takashi Okamoto, and Robert L. Fischer. “DNA Demethylation by ROS1a in Rice Vegetative
    Cells Promotes Methylation in Sperm.” <i>Proceedings of the National Academy of
    Sciences</i>. National Academy of Sciences, 2019. <a href="https://doi.org/10.1073/pnas.1821435116">https://doi.org/10.1073/pnas.1821435116</a>.
  ieee: M. Y. Kim <i>et al.</i>, “DNA demethylation by ROS1a in rice vegetative cells
    promotes methylation in sperm,” <i>Proceedings of the National Academy of Sciences</i>,
    vol. 116, no. 19. National Academy of Sciences, pp. 9652–9657, 2019.
  ista: Kim MY, Ono A, Scholten S, Kinoshita T, Zilberman D, Okamoto T, Fischer RL.
    2019. DNA demethylation by ROS1a in rice vegetative cells promotes methylation
    in sperm. Proceedings of the National Academy of Sciences. 116(19), 9652–9657.
  mla: Kim, M. Yvonne, et al. “DNA Demethylation by ROS1a in Rice Vegetative Cells
    Promotes Methylation in Sperm.” <i>Proceedings of the National Academy of Sciences</i>,
    vol. 116, no. 19, National Academy of Sciences, 2019, pp. 9652–57, doi:<a href="https://doi.org/10.1073/pnas.1821435116">10.1073/pnas.1821435116</a>.
  short: M.Y. Kim, A. Ono, S. Scholten, T. Kinoshita, D. Zilberman, T. Okamoto, R.L.
    Fischer, Proceedings of the National Academy of Sciences 116 (2019) 9652–9657.
date_created: 2021-06-04T12:38:20Z
date_published: 2019-05-07T00:00:00Z
date_updated: 2021-12-14T07:52:30Z
day: '07'
ddc:
- '580'
department:
- _id: DaZi
doi: 10.1073/pnas.1821435116
extern: '1'
external_id:
  pmid:
  - '31000601'
file:
- access_level: open_access
  checksum: 5b0ae3779b8b21b5223bd2d3cceede3a
  content_type: application/pdf
  creator: asandaue
  date_created: 2021-06-04T12:50:47Z
  date_updated: 2021-06-04T12:50:47Z
  file_id: '9461'
  file_name: 2019_PNAS_Kim.pdf
  file_size: 1142540
  relation: main_file
  success: 1
file_date_updated: 2021-06-04T12:50:47Z
has_accepted_license: '1'
intvolume: '       116'
issue: '19'
keyword:
- Multidisciplinary
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
page: 9652-9657
pmid: 1
publication: Proceedings of the National Academy of Sciences
publication_identifier:
  eissn:
  - 1091-6490
  issn:
  - 0027-8424
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
scopus_import: '1'
status: public
title: DNA demethylation by ROS1a in rice vegetative cells promotes methylation in
  sperm
tmp:
  image: /images/cc_by_nc_nd.png
  legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
  name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
    (CC BY-NC-ND 4.0)
  short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 116
year: '2019'
...
---
_id: '9530'
abstract:
- lang: eng
  text: "Background\r\nDNA methylation of active genes, also known as gene body methylation,
    is found in many animal and plant genomes. Despite this, the transcriptional and
    developmental role of such methylation remains poorly understood. Here, we explore
    the dynamic range of DNA methylation in honey bee, a model organism for gene body
    methylation.\r\n\r\nResults\r\nOur data show that CG methylation in gene bodies
    globally fluctuates during honey bee development. However, these changes cause
    no gene expression alterations. Intriguingly, despite the global alterations,
    tissue-specific CG methylation patterns of complete genes or exons are rare, implying
    robust maintenance of genic methylation during development. Additionally, we show
    that CG methylation maintenance fluctuates in somatic cells, while reaching maximum
    fidelity in sperm cells. Finally, unlike universally present CG methylation, we
    discovered non-CG methylation specifically in bee heads that resembles such methylation
    in mammalian brain tissue.\r\n\r\nConclusions\r\nBased on these results, we propose
    that gene body CG methylation can oscillate during development if it is kept to
    a level adequate to preserve function. Additionally, our data suggest that heightened
    non-CG methylation is a conserved regulator of animal nervous systems."
article_number: '62'
article_processing_charge: No
article_type: original
author:
- first_name: Keith D.
  full_name: Harris, Keith D.
  last_name: Harris
- first_name: James P. B.
  full_name: Lloyd, James P. B.
  last_name: Lloyd
- first_name: Katherine
  full_name: Domb, Katherine
  last_name: Domb
- first_name: Daniel
  full_name: Zilberman, Daniel
  id: 6973db13-dd5f-11ea-814e-b3e5455e9ed1
  last_name: Zilberman
  orcid: 0000-0002-0123-8649
- first_name: Assaf
  full_name: Zemach, Assaf
  last_name: Zemach
citation:
  ama: Harris KD, Lloyd JPB, Domb K, Zilberman D, Zemach A. DNA methylation is maintained
    with high fidelity in the honey bee germline and exhibits global non-functional
    fluctuations during somatic development. <i>Epigenetics and Chromatin</i>. 2019;12.
    doi:<a href="https://doi.org/10.1186/s13072-019-0307-4">10.1186/s13072-019-0307-4</a>
  apa: Harris, K. D., Lloyd, J. P. B., Domb, K., Zilberman, D., &#38; Zemach, A. (2019).
    DNA methylation is maintained with high fidelity in the honey bee germline and
    exhibits global non-functional fluctuations during somatic development. <i>Epigenetics
    and Chromatin</i>. Springer Nature. <a href="https://doi.org/10.1186/s13072-019-0307-4">https://doi.org/10.1186/s13072-019-0307-4</a>
  chicago: Harris, Keith D., James P. B. Lloyd, Katherine Domb, Daniel Zilberman,
    and Assaf Zemach. “DNA Methylation Is Maintained with High Fidelity in the Honey
    Bee Germline and Exhibits Global Non-Functional Fluctuations during Somatic Development.”
    <i>Epigenetics and Chromatin</i>. Springer Nature, 2019. <a href="https://doi.org/10.1186/s13072-019-0307-4">https://doi.org/10.1186/s13072-019-0307-4</a>.
  ieee: K. D. Harris, J. P. B. Lloyd, K. Domb, D. Zilberman, and A. Zemach, “DNA methylation
    is maintained with high fidelity in the honey bee germline and exhibits global
    non-functional fluctuations during somatic development,” <i>Epigenetics and Chromatin</i>,
    vol. 12. Springer Nature, 2019.
  ista: Harris KD, Lloyd JPB, Domb K, Zilberman D, Zemach A. 2019. DNA methylation
    is maintained with high fidelity in the honey bee germline and exhibits global
    non-functional fluctuations during somatic development. Epigenetics and Chromatin.
    12, 62.
  mla: Harris, Keith D., et al. “DNA Methylation Is Maintained with High Fidelity
    in the Honey Bee Germline and Exhibits Global Non-Functional Fluctuations during
    Somatic Development.” <i>Epigenetics and Chromatin</i>, vol. 12, 62, Springer
    Nature, 2019, doi:<a href="https://doi.org/10.1186/s13072-019-0307-4">10.1186/s13072-019-0307-4</a>.
  short: K.D. Harris, J.P.B. Lloyd, K. Domb, D. Zilberman, A. Zemach, Epigenetics
    and Chromatin 12 (2019).
date_created: 2021-06-08T09:21:51Z
date_published: 2019-10-10T00:00:00Z
date_updated: 2021-12-14T07:53:00Z
day: '10'
ddc:
- '570'
department:
- _id: DaZi
doi: 10.1186/s13072-019-0307-4
extern: '1'
external_id:
  pmid:
  - '31601251'
file:
- access_level: open_access
  checksum: 86ff50a7517891511af2733c76c81b67
  content_type: application/pdf
  creator: asandaue
  date_created: 2021-06-08T09:29:19Z
  date_updated: 2021-06-08T09:29:19Z
  file_id: '9531'
  file_name: 2019_EpigeneticsAndChromatin_Harris.pdf
  file_size: 3221067
  relation: main_file
  success: 1
file_date_updated: 2021-06-08T09:29:19Z
has_accepted_license: '1'
intvolume: '        12'
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
pmid: 1
publication: Epigenetics and Chromatin
publication_identifier:
  eissn:
  - 1756-8935
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: DNA methylation is maintained with high fidelity in the honey bee germline
  and exhibits global non-functional fluctuations during somatic development
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 12
year: '2019'
...
---
_id: '9580'
abstract:
- lang: eng
  text: An r-cut of a k-uniform hypergraph H is a partition of the vertex set of H
    into r parts and the size of the cut is the number of edges which have a vertex
    in each part. A classical result of Edwards says that every m-edge graph has a
    2-cut of size m/2+Ω)(m−−√) and this is best possible. That is, there exist cuts
    which exceed the expected size of a random cut by some multiple of the standard
    deviation. We study analogues of this and related results in hypergraphs. First,
    we observe that similarly to graphs, every m-edge k-uniform hypergraph has an
    r-cut whose size is Ω(m−−√) larger than the expected size of a random r-cut. Moreover,
    in the case where k = 3 and r = 2 this bound is best possible and is attained
    by Steiner triple systems. Surprisingly, for all other cases (that is, if k ≥
    4 or r ≥ 3), we show that every m-edge k-uniform hypergraph has an r-cut whose
    size is Ω(m5/9) larger than the expected size of a random r-cut. This is a significant
    difference in behaviour, since the amount by which the size of the largest cut
    exceeds the expected size of a random cut is now considerably larger than the
    standard deviation.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: David
  full_name: Conlon, David
  last_name: Conlon
- first_name: Jacob
  full_name: Fox, Jacob
  last_name: Fox
- first_name: Matthew Alan
  full_name: Kwan, Matthew Alan
  id: 5fca0887-a1db-11eb-95d1-ca9d5e0453b3
  last_name: Kwan
  orcid: 0000-0002-4003-7567
- first_name: Benny
  full_name: Sudakov, Benny
  last_name: Sudakov
citation:
  ama: Conlon D, Fox J, Kwan MA, Sudakov B. Hypergraph cuts above the average. <i>Israel
    Journal of Mathematics</i>. 2019;233(1):67-111. doi:<a href="https://doi.org/10.1007/s11856-019-1897-z">10.1007/s11856-019-1897-z</a>
  apa: Conlon, D., Fox, J., Kwan, M. A., &#38; Sudakov, B. (2019). Hypergraph cuts
    above the average. <i>Israel Journal of Mathematics</i>. Springer. <a href="https://doi.org/10.1007/s11856-019-1897-z">https://doi.org/10.1007/s11856-019-1897-z</a>
  chicago: Conlon, David, Jacob Fox, Matthew Alan Kwan, and Benny Sudakov. “Hypergraph
    Cuts above the Average.” <i>Israel Journal of Mathematics</i>. Springer, 2019.
    <a href="https://doi.org/10.1007/s11856-019-1897-z">https://doi.org/10.1007/s11856-019-1897-z</a>.
  ieee: D. Conlon, J. Fox, M. A. Kwan, and B. Sudakov, “Hypergraph cuts above the
    average,” <i>Israel Journal of Mathematics</i>, vol. 233, no. 1. Springer, pp.
    67–111, 2019.
  ista: Conlon D, Fox J, Kwan MA, Sudakov B. 2019. Hypergraph cuts above the average.
    Israel Journal of Mathematics. 233(1), 67–111.
  mla: Conlon, David, et al. “Hypergraph Cuts above the Average.” <i>Israel Journal
    of Mathematics</i>, vol. 233, no. 1, Springer, 2019, pp. 67–111, doi:<a href="https://doi.org/10.1007/s11856-019-1897-z">10.1007/s11856-019-1897-z</a>.
  short: D. Conlon, J. Fox, M.A. Kwan, B. Sudakov, Israel Journal of Mathematics 233
    (2019) 67–111.
date_created: 2021-06-21T13:36:02Z
date_published: 2019-08-01T00:00:00Z
date_updated: 2023-02-23T14:01:41Z
day: '01'
doi: 10.1007/s11856-019-1897-z
extern: '1'
external_id:
  arxiv:
  - '1803.08462'
intvolume: '       233'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1803.08462
month: '08'
oa: 1
oa_version: Preprint
page: 67-111
publication: Israel Journal of Mathematics
publication_identifier:
  eissn:
  - 1565-8511
  issn:
  - 0021-2172
publication_status: published
publisher: Springer
quality_controlled: '1'
scopus_import: '1'
status: public
title: Hypergraph cuts above the average
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 233
year: '2019'
...
---
_id: '9585'
abstract:
- lang: eng
  text: An n-vertex graph is called C-Ramsey if it has no clique or independent set
    of size C log n. All known constructions of Ramsey graphs involve randomness in
    an essential way, and there is an ongoing line of research towards showing that
    in fact all Ramsey graphs must obey certain “richness” properties characteristic
    of random graphs. More than 25 years ago, Erdős, Faudree and Sós conjectured that
    in any C-Ramsey graph there are Ω(n^5/2) induced subgraphs, no pair of which have
    the same numbers of vertices and edges. Improving on earlier results of Alon,
    Balogh, Kostochka and Samotij, in this paper we prove this conjecture.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Matthew Alan
  full_name: Kwan, Matthew Alan
  id: 5fca0887-a1db-11eb-95d1-ca9d5e0453b3
  last_name: Kwan
  orcid: 0000-0002-4003-7567
- first_name: Benny
  full_name: Sudakov, Benny
  last_name: Sudakov
citation:
  ama: Kwan MA, Sudakov B. Proof of a conjecture on induced subgraphs of Ramsey graphs.
    <i>Transactions of the American Mathematical Society</i>. 2019;372(8):5571-5594.
    doi:<a href="https://doi.org/10.1090/tran/7729">10.1090/tran/7729</a>
  apa: Kwan, M. A., &#38; Sudakov, B. (2019). Proof of a conjecture on induced subgraphs
    of Ramsey graphs. <i>Transactions of the American Mathematical Society</i>. American
    Mathematical Society. <a href="https://doi.org/10.1090/tran/7729">https://doi.org/10.1090/tran/7729</a>
  chicago: Kwan, Matthew Alan, and Benny Sudakov. “Proof of a Conjecture on Induced
    Subgraphs of Ramsey Graphs.” <i>Transactions of the American Mathematical Society</i>.
    American Mathematical Society, 2019. <a href="https://doi.org/10.1090/tran/7729">https://doi.org/10.1090/tran/7729</a>.
  ieee: M. A. Kwan and B. Sudakov, “Proof of a conjecture on induced subgraphs of
    Ramsey graphs,” <i>Transactions of the American Mathematical Society</i>, vol.
    372, no. 8. American Mathematical Society, pp. 5571–5594, 2019.
  ista: Kwan MA, Sudakov B. 2019. Proof of a conjecture on induced subgraphs of Ramsey
    graphs. Transactions of the American Mathematical Society. 372(8), 5571–5594.
  mla: Kwan, Matthew Alan, and Benny Sudakov. “Proof of a Conjecture on Induced Subgraphs
    of Ramsey Graphs.” <i>Transactions of the American Mathematical Society</i>, vol.
    372, no. 8, American Mathematical Society, 2019, pp. 5571–94, doi:<a href="https://doi.org/10.1090/tran/7729">10.1090/tran/7729</a>.
  short: M.A. Kwan, B. Sudakov, Transactions of the American Mathematical Society
    372 (2019) 5571–5594.
date_created: 2021-06-22T09:31:45Z
date_published: 2019-10-15T00:00:00Z
date_updated: 2023-02-23T14:01:50Z
day: '15'
doi: 10.1090/tran/7729
extern: '1'
external_id:
  arxiv:
  - '1712.05656'
intvolume: '       372'
issue: '8'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1090/tran/7729
month: '10'
oa: 1
oa_version: Submitted Version
page: 5571-5594
publication: Transactions of the American Mathematical Society
publication_identifier:
  eissn:
  - 1088-6850
  issn:
  - 0002-9947
publication_status: published
publisher: American Mathematical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Proof of a conjecture on induced subgraphs of Ramsey graphs
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 372
year: '2019'
...
---
_id: '9586'
abstract:
- lang: eng
  text: "Consider integers  \U0001D458,ℓ  such that  0⩽ℓ⩽(\U0001D4582) . Given a large
    graph  \U0001D43A , what is the fraction of  \U0001D458 -vertex subsets of  \U0001D43A
    \ which span exactly  ℓ  edges? When  \U0001D43A  is empty or complete, and  ℓ
    \ is zero or  (\U0001D4582) , this fraction can be exactly 1. On the other hand,
    if  ℓ  is far from these extreme values, one might expect that this fraction is
    substantially smaller than 1. This was recently proved by Alon, Hefetz, Krivelevich,
    and Tyomkyn who initiated the systematic study of this question and proposed several
    natural conjectures.\r\nLet  ℓ∗=min{ℓ,(\U0001D4582)−ℓ} . Our main result is that
    for any  \U0001D458  and  ℓ , the fraction of  \U0001D458 -vertex subsets that
    span  ℓ  edges is at most  log\U0001D442(1)(ℓ∗/\U0001D458)√ \U0001D458/ℓ∗, which
    is best-possible up to the logarithmic factor. This improves on multiple results
    of Alon, Hefetz, Krivelevich, and Tyomkyn, and resolves one of their conjectures.
    In addition, we also make some first steps towards some analogous questions for
    hypergraphs.\r\nOur proofs involve some Ramsey-type arguments, and a number of
    different probabilistic tools, such as polynomial anticoncentration inequalities,
    hypercontractivity, and a coupling trick for random variables defined on a ‘slice’
    of the Boolean hypercube."
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Matthew Alan
  full_name: Kwan, Matthew Alan
  id: 5fca0887-a1db-11eb-95d1-ca9d5e0453b3
  last_name: Kwan
  orcid: 0000-0002-4003-7567
- first_name: Benny
  full_name: Sudakov, Benny
  last_name: Sudakov
- first_name: Tuan
  full_name: Tran, Tuan
  last_name: Tran
citation:
  ama: Kwan MA, Sudakov B, Tran T. Anticoncentration for subgraph statistics. <i>Journal
    of the London Mathematical Society</i>. 2019;99(3):757-777. doi:<a href="https://doi.org/10.1112/jlms.12192">10.1112/jlms.12192</a>
  apa: Kwan, M. A., Sudakov, B., &#38; Tran, T. (2019). Anticoncentration for subgraph
    statistics. <i>Journal of the London Mathematical Society</i>. Wiley. <a href="https://doi.org/10.1112/jlms.12192">https://doi.org/10.1112/jlms.12192</a>
  chicago: Kwan, Matthew Alan, Benny Sudakov, and Tuan Tran. “Anticoncentration for
    Subgraph Statistics.” <i>Journal of the London Mathematical Society</i>. Wiley,
    2019. <a href="https://doi.org/10.1112/jlms.12192">https://doi.org/10.1112/jlms.12192</a>.
  ieee: M. A. Kwan, B. Sudakov, and T. Tran, “Anticoncentration for subgraph statistics,”
    <i>Journal of the London Mathematical Society</i>, vol. 99, no. 3. Wiley, pp.
    757–777, 2019.
  ista: Kwan MA, Sudakov B, Tran T. 2019. Anticoncentration for subgraph statistics.
    Journal of the London Mathematical Society. 99(3), 757–777.
  mla: Kwan, Matthew Alan, et al. “Anticoncentration for Subgraph Statistics.” <i>Journal
    of the London Mathematical Society</i>, vol. 99, no. 3, Wiley, 2019, pp. 757–77,
    doi:<a href="https://doi.org/10.1112/jlms.12192">10.1112/jlms.12192</a>.
  short: M.A. Kwan, B. Sudakov, T. Tran, Journal of the London Mathematical Society
    99 (2019) 757–777.
date_created: 2021-06-22T09:46:03Z
date_published: 2019-05-03T00:00:00Z
date_updated: 2023-02-23T14:01:53Z
day: '03'
doi: 10.1112/jlms.12192
extern: '1'
external_id:
  arxiv:
  - '1807.05202'
intvolume: '        99'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1807.05202
month: '05'
oa: 1
oa_version: Preprint
page: 757-777
publication: Journal of the London Mathematical Society
publication_identifier:
  eissn:
  - 1469-7750
  issn:
  - 0024-6107
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: Anticoncentration for subgraph statistics
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 99
year: '2019'
...
---
_id: '9677'
abstract:
- lang: eng
  text: Progress in the atomic-scale modeling of matter over the past decade has been
    tremendous. This progress has been brought about by improvements in methods for
    evaluating interatomic forces that work by either solving the electronic structure
    problem explicitly, or by computing accurate approximations of the solution and
    by the development of techniques that use the Born–Oppenheimer (BO) forces to
    move the atoms on the BO potential energy surface. As a consequence of these developments
    it is now possible to identify stable or metastable states, to sample configurations
    consistent with the appropriate thermodynamic ensemble, and to estimate the kinetics
    of reactions and phase transitions. All too often, however, progress is slowed
    down by the bottleneck associated with implementing new optimization algorithms
    and/or sampling techniques into the many existing electronic-structure and empirical-potential
    codes. To address this problem, we are thus releasing a new version of the i-PI
    software. This piece of software is an easily extensible framework for implementing
    advanced atomistic simulation techniques using interatomic potentials and forces
    calculated by an external driver code. While the original version of the code
    (Ceriotti et al., 2014) was developed with a focus on path integral molecular
    dynamics techniques, this second release of i-PI not only includes several new
    advanced path integral methods, but also offers other classes of algorithms. In
    other words, i-PI is moving towards becoming a universal force engine that is
    both modular and tightly coupled to the driver codes that evaluate the potential
    energy surface and its derivatives.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Venkat
  full_name: Kapil, Venkat
  last_name: Kapil
- first_name: Mariana
  full_name: Rossi, Mariana
  last_name: Rossi
- first_name: Ondrej
  full_name: Marsalek, Ondrej
  last_name: Marsalek
- first_name: Riccardo
  full_name: Petraglia, Riccardo
  last_name: Petraglia
- first_name: Yair
  full_name: Litman, Yair
  last_name: Litman
- first_name: Thomas
  full_name: Spura, Thomas
  last_name: Spura
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Alice
  full_name: Cuzzocrea, Alice
  last_name: Cuzzocrea
- first_name: Robert H.
  full_name: Meißner, Robert H.
  last_name: Meißner
- first_name: David M.
  full_name: Wilkins, David M.
  last_name: Wilkins
- first_name: Benjamin A.
  full_name: Helfrecht, Benjamin A.
  last_name: Helfrecht
- first_name: Przemysław
  full_name: Juda, Przemysław
  last_name: Juda
- first_name: Sébastien P.
  full_name: Bienvenue, Sébastien P.
  last_name: Bienvenue
- first_name: Wei
  full_name: Fang, Wei
  last_name: Fang
- first_name: Jan
  full_name: Kessler, Jan
  last_name: Kessler
- first_name: Igor
  full_name: Poltavsky, Igor
  last_name: Poltavsky
- first_name: Steven
  full_name: Vandenbrande, Steven
  last_name: Vandenbrande
- first_name: Jelle
  full_name: Wieme, Jelle
  last_name: Wieme
- first_name: Clemence
  full_name: Corminboeuf, Clemence
  last_name: Corminboeuf
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: David E.
  full_name: Manolopoulos, David E.
  last_name: Manolopoulos
- first_name: Thomas E.
  full_name: Markland, Thomas E.
  last_name: Markland
- first_name: Jeremy O.
  full_name: Richardson, Jeremy O.
  last_name: Richardson
- first_name: Alexandre
  full_name: Tkatchenko, Alexandre
  last_name: Tkatchenko
- first_name: Gareth A.
  full_name: Tribello, Gareth A.
  last_name: Tribello
- first_name: Veronique
  full_name: Van Speybroeck, Veronique
  last_name: Van Speybroeck
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: 'Kapil V, Rossi M, Marsalek O, et al. i-PI 2.0: A universal force engine for
    advanced molecular simulations. <i>Computer Physics Communications</i>. 2019;236:214-223.
    doi:<a href="https://doi.org/10.1016/j.cpc.2018.09.020">10.1016/j.cpc.2018.09.020</a>'
  apa: 'Kapil, V., Rossi, M., Marsalek, O., Petraglia, R., Litman, Y., Spura, T.,
    … Ceriotti, M. (2019). i-PI 2.0: A universal force engine for advanced molecular
    simulations. <i>Computer Physics Communications</i>. Elsevier. <a href="https://doi.org/10.1016/j.cpc.2018.09.020">https://doi.org/10.1016/j.cpc.2018.09.020</a>'
  chicago: 'Kapil, Venkat, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair
    Litman, Thomas Spura, Bingqing Cheng, et al. “I-PI 2.0: A Universal Force Engine
    for Advanced Molecular Simulations.” <i>Computer Physics Communications</i>. Elsevier,
    2019. <a href="https://doi.org/10.1016/j.cpc.2018.09.020">https://doi.org/10.1016/j.cpc.2018.09.020</a>.'
  ieee: 'V. Kapil <i>et al.</i>, “i-PI 2.0: A universal force engine for advanced
    molecular simulations,” <i>Computer Physics Communications</i>, vol. 236. Elsevier,
    pp. 214–223, 2019.'
  ista: 'Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea
    A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler
    J, Poltavsky I, Vandenbrande S, Wieme J, Corminboeuf C, Kühne TD, Manolopoulos
    DE, Markland TE, Richardson JO, Tkatchenko A, Tribello GA, Van Speybroeck V, Ceriotti
    M. 2019. i-PI 2.0: A universal force engine for advanced molecular simulations.
    Computer Physics Communications. 236, 214–223.'
  mla: 'Kapil, Venkat, et al. “I-PI 2.0: A Universal Force Engine for Advanced Molecular
    Simulations.” <i>Computer Physics Communications</i>, vol. 236, Elsevier, 2019,
    pp. 214–23, doi:<a href="https://doi.org/10.1016/j.cpc.2018.09.020">10.1016/j.cpc.2018.09.020</a>.'
  short: V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng,
    A. Cuzzocrea, R.H. Meißner, D.M. Wilkins, B.A. Helfrecht, P. Juda, S.P. Bienvenue,
    W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf,
    T.D. Kühne, D.E. Manolopoulos, T.E. Markland, J.O. Richardson, A. Tkatchenko,
    G.A. Tribello, V. Van Speybroeck, M. Ceriotti, Computer Physics Communications
    236 (2019) 214–223.
date_created: 2021-07-16T08:53:01Z
date_published: 2019-03-01T00:00:00Z
date_updated: 2021-08-09T12:37:16Z
day: '01'
doi: 10.1016/j.cpc.2018.09.020
extern: '1'
external_id:
  arxiv:
  - '1808.03824'
intvolume: '       236'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1808.03824
month: '03'
oa: 1
oa_version: Preprint
page: 214-223
publication: Computer Physics Communications
publication_identifier:
  issn:
  - 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'i-PI 2.0: A universal force engine for advanced molecular simulations'
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 236
year: '2019'
...
---
_id: '9680'
abstract:
- lang: eng
  text: Atomistic modeling of phase transitions, chemical reactions, or other rare
    events that involve overcoming high free energy barriers usually entails prohibitively
    long simulation times. Introducing a bias potential as a function of an appropriately
    chosen set of collective variables can significantly accelerate the exploration
    of phase space, albeit at the price of distorting the distribution of microstates.
    Efficient reweighting to recover the unbiased distribution can be nontrivial when
    employing adaptive sampling techniques such as metadynamics, variationally enhanced
    sampling, or parallel bias metadynamics, in which the system evolves in a quasi-equilibrium
    manner under a time-dependent bias. We introduce an iterative unbiasing scheme
    that makes efficient use of all the trajectory data and that does not require
    the distribution to be evaluated on a grid. The method can thus be used even when
    the bias has a high dimensionality. We benchmark this approach against some of
    the existing schemes on model systems with different complexity and dimensionality.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: F.
  full_name: Giberti, F.
  last_name: Giberti
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: G. A.
  full_name: Tribello, G. A.
  last_name: Tribello
- first_name: M.
  full_name: Ceriotti, M.
  last_name: Ceriotti
citation:
  ama: Giberti F, Cheng B, Tribello GA, Ceriotti M. Iterative unbiasing of quasi-equilibrium
    sampling. <i>Journal of Chemical Theory and Computation</i>. 2019;16(1):100-107.
    doi:<a href="https://doi.org/10.1021/acs.jctc.9b00907">10.1021/acs.jctc.9b00907</a>
  apa: Giberti, F., Cheng, B., Tribello, G. A., &#38; Ceriotti, M. (2019). Iterative
    unbiasing of quasi-equilibrium sampling. <i>Journal of Chemical Theory and Computation</i>.
    American Chemical Society. <a href="https://doi.org/10.1021/acs.jctc.9b00907">https://doi.org/10.1021/acs.jctc.9b00907</a>
  chicago: Giberti, F., Bingqing Cheng, G. A. Tribello, and M. Ceriotti. “Iterative
    Unbiasing of Quasi-Equilibrium Sampling.” <i>Journal of Chemical Theory and Computation</i>.
    American Chemical Society, 2019. <a href="https://doi.org/10.1021/acs.jctc.9b00907">https://doi.org/10.1021/acs.jctc.9b00907</a>.
  ieee: F. Giberti, B. Cheng, G. A. Tribello, and M. Ceriotti, “Iterative unbiasing
    of quasi-equilibrium sampling,” <i>Journal of Chemical Theory and Computation</i>,
    vol. 16, no. 1. American Chemical Society, pp. 100–107, 2019.
  ista: Giberti F, Cheng B, Tribello GA, Ceriotti M. 2019. Iterative unbiasing of
    quasi-equilibrium sampling. Journal of Chemical Theory and Computation. 16(1),
    100–107.
  mla: Giberti, F., et al. “Iterative Unbiasing of Quasi-Equilibrium Sampling.” <i>Journal
    of Chemical Theory and Computation</i>, vol. 16, no. 1, American Chemical Society,
    2019, pp. 100–07, doi:<a href="https://doi.org/10.1021/acs.jctc.9b00907">10.1021/acs.jctc.9b00907</a>.
  short: F. Giberti, B. Cheng, G.A. Tribello, M. Ceriotti, Journal of Chemical Theory
    and Computation 16 (2019) 100–107.
date_created: 2021-07-19T06:56:45Z
date_published: 2019-01-14T00:00:00Z
date_updated: 2021-08-09T12:37:37Z
day: '14'
doi: 10.1021/acs.jctc.9b00907
extern: '1'
external_id:
  arxiv:
  - '1911.01140'
  pmid:
  - '31743021'
intvolume: '        16'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1911.01140
month: '01'
oa: 1
oa_version: Preprint
page: 100-107
pmid: 1
publication: Journal of Chemical Theory and Computation
publication_identifier:
  eissn:
  - 1549-9626
  issn:
  - 1549-9618
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Iterative unbiasing of quasi-equilibrium sampling
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 16
year: '2019'
...
---
_id: '9689'
abstract:
- lang: eng
  text: A central goal of computational physics and chemistry is to predict material
    properties by using first-principles methods based on the fundamental laws of
    quantum mechanics. However, the high computational costs of these methods typically
    prevent rigorous predictions of macroscopic quantities at finite temperatures,
    such as heat capacity, density, and chemical potential. Here, we enable such predictions
    by marrying advanced free-energy methods with data-driven machine-learning interatomic
    potentials. We show that, for the ubiquitous and technologically essential system
    of water, a first-principles thermodynamic description not only leads to excellent
    agreement with experiments, but also reveals the crucial role of nuclear quantum
    fluctuations in modulating the thermodynamic stabilities of different phases of
    water.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Edgar A.
  full_name: Engel, Edgar A.
  last_name: Engel
- first_name: Jörg
  full_name: Behler, Jörg
  last_name: Behler
- first_name: Christoph
  full_name: Dellago, Christoph
  last_name: Dellago
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. Ab initio thermodynamics
    of liquid and solid water. <i>Proceedings of the National Academy of Sciences</i>.
    2019;116(4):1110-1115. doi:<a href="https://doi.org/10.1073/pnas.1815117116">10.1073/pnas.1815117116</a>
  apa: Cheng, B., Engel, E. A., Behler, J., Dellago, C., &#38; Ceriotti, M. (2019).
    Ab initio thermodynamics of liquid and solid water. <i>Proceedings of the National
    Academy of Sciences</i>. National Academy of Sciences. <a href="https://doi.org/10.1073/pnas.1815117116">https://doi.org/10.1073/pnas.1815117116</a>
  chicago: Cheng, Bingqing, Edgar A. Engel, Jörg Behler, Christoph Dellago, and Michele
    Ceriotti. “Ab Initio Thermodynamics of Liquid and Solid Water.” <i>Proceedings
    of the National Academy of Sciences</i>. National Academy of Sciences, 2019. <a
    href="https://doi.org/10.1073/pnas.1815117116">https://doi.org/10.1073/pnas.1815117116</a>.
  ieee: B. Cheng, E. A. Engel, J. Behler, C. Dellago, and M. Ceriotti, “Ab initio
    thermodynamics of liquid and solid water,” <i>Proceedings of the National Academy
    of Sciences</i>, vol. 116, no. 4. National Academy of Sciences, pp. 1110–1115,
    2019.
  ista: Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. 2019. Ab initio thermodynamics
    of liquid and solid water. Proceedings of the National Academy of Sciences. 116(4),
    1110–1115.
  mla: Cheng, Bingqing, et al. “Ab Initio Thermodynamics of Liquid and Solid Water.”
    <i>Proceedings of the National Academy of Sciences</i>, vol. 116, no. 4, National
    Academy of Sciences, 2019, pp. 1110–15, doi:<a href="https://doi.org/10.1073/pnas.1815117116">10.1073/pnas.1815117116</a>.
  short: B. Cheng, E.A. Engel, J. Behler, C. Dellago, M. Ceriotti, Proceedings of
    the National Academy of Sciences 116 (2019) 1110–1115.
date_created: 2021-07-19T10:17:09Z
date_published: 2019-01-22T00:00:00Z
date_updated: 2023-02-23T14:05:08Z
day: '22'
doi: 10.1073/pnas.1815117116
extern: '1'
external_id:
  arxiv:
  - '1811.08630'
  pmid:
  - '30610171'
intvolume: '       116'
issue: '4'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1073/pnas.1815117116
month: '01'
oa: 1
oa_version: Published Version
page: 1110-1115
pmid: 1
publication: Proceedings of the National Academy of Sciences
publication_identifier:
  eissn:
  - 1091-6490
  issn:
  - 0027-8424
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
scopus_import: '1'
status: public
title: Ab initio thermodynamics of liquid and solid water
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 116
year: '2019'
...
---
_id: '10065'
abstract:
- lang: eng
  text: We study double quantum dots in a Ge/SiGe heterostructure and test their maturity
    towards singlet-triplet ($S-T_0$) qubits. We demonstrate a large range of tunability,
    from two single quantum dots to a double quantum dot. We measure Pauli spin blockade
    and study the anisotropy of the $g$-factor. We use an adjacent quantum dot for
    sensing charge transitions in the double quantum dot at interest. In conclusion,
    Ge/SiGe possesses all ingredients necessary for building a singlet-triplet qubit.
acknowledged_ssus:
- _id: M-Shop
- _id: NanoFab
acknowledgement: "We thank Matthias Brauns for helpful discussions and careful proofreading
  of the manuscript. This project has received funding from the European Union’s Horizon
  2020 research and innovation program under the Marie Sklodowska-Curie grant agreement
  No 844511 and from the FWF project P30207. The research was supported by the Scientific
  Service Units of IST Austria through resources provided by the MIBA machine shop
  and the nanofabrication\r\nfacility."
article_number: '1910.05841'
article_processing_charge: No
arxiv: 1
author:
- first_name: Andrea C
  full_name: Hofmann, Andrea C
  id: 340F461A-F248-11E8-B48F-1D18A9856A87
  last_name: Hofmann
- first_name: Daniel
  full_name: Jirovec, Daniel
  id: 4C473F58-F248-11E8-B48F-1D18A9856A87
  last_name: Jirovec
  orcid: 0000-0002-7197-4801
- first_name: Maxim
  full_name: Borovkov, Maxim
  last_name: Borovkov
- first_name: Ivan
  full_name: Prieto Gonzalez, Ivan
  id: 2A307FE2-F248-11E8-B48F-1D18A9856A87
  last_name: Prieto Gonzalez
  orcid: 0000-0002-7370-5357
- first_name: Andrea
  full_name: Ballabio, Andrea
  last_name: Ballabio
- first_name: Jacopo
  full_name: Frigerio, Jacopo
  last_name: Frigerio
- first_name: Daniel
  full_name: Chrastina, Daniel
  last_name: Chrastina
- first_name: Giovanni
  full_name: Isella, Giovanni
  last_name: Isella
- first_name: Georgios
  full_name: Katsaros, Georgios
  id: 38DB5788-F248-11E8-B48F-1D18A9856A87
  last_name: Katsaros
  orcid: 0000-0001-8342-202X
citation:
  ama: Hofmann AC, Jirovec D, Borovkov M, et al. Assessing the potential of Ge/SiGe
    quantum dots as hosts for singlet-triplet qubits. <i>arXiv</i>. doi:<a href="https://doi.org/10.48550/arXiv.1910.05841">10.48550/arXiv.1910.05841</a>
  apa: Hofmann, A. C., Jirovec, D., Borovkov, M., Prieto Gonzalez, I., Ballabio, A.,
    Frigerio, J., … Katsaros, G. (n.d.). Assessing the potential of Ge/SiGe quantum
    dots as hosts for singlet-triplet qubits. <i>arXiv</i>. <a href="https://doi.org/10.48550/arXiv.1910.05841">https://doi.org/10.48550/arXiv.1910.05841</a>
  chicago: Hofmann, Andrea C, Daniel Jirovec, Maxim Borovkov, Ivan Prieto Gonzalez,
    Andrea Ballabio, Jacopo Frigerio, Daniel Chrastina, Giovanni Isella, and Georgios
    Katsaros. “Assessing the Potential of Ge/SiGe Quantum Dots as Hosts for Singlet-Triplet
    Qubits.” <i>ArXiv</i>, n.d. <a href="https://doi.org/10.48550/arXiv.1910.05841">https://doi.org/10.48550/arXiv.1910.05841</a>.
  ieee: A. C. Hofmann <i>et al.</i>, “Assessing the potential of Ge/SiGe quantum dots
    as hosts for singlet-triplet qubits,” <i>arXiv</i>. .
  ista: Hofmann AC, Jirovec D, Borovkov M, Prieto Gonzalez I, Ballabio A, Frigerio
    J, Chrastina D, Isella G, Katsaros G. Assessing the potential of Ge/SiGe quantum
    dots as hosts for singlet-triplet qubits. arXiv, 1910.05841.
  mla: Hofmann, Andrea C., et al. “Assessing the Potential of Ge/SiGe Quantum Dots
    as Hosts for Singlet-Triplet Qubits.” <i>ArXiv</i>, 1910.05841, doi:<a href="https://doi.org/10.48550/arXiv.1910.05841">10.48550/arXiv.1910.05841</a>.
  short: A.C. Hofmann, D. Jirovec, M. Borovkov, I. Prieto Gonzalez, A. Ballabio, J.
    Frigerio, D. Chrastina, G. Isella, G. Katsaros, ArXiv (n.d.).
date_created: 2021-10-01T12:14:51Z
date_published: 2019-10-13T00:00:00Z
date_updated: 2024-03-25T23:30:14Z
day: '13'
department:
- _id: GeKa
doi: 10.48550/arXiv.1910.05841
ec_funded: 1
external_id:
  arxiv:
  - '1910.05841'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1910.05841
month: '10'
oa: 1
oa_version: Preprint
project:
- _id: 26A151DA-B435-11E9-9278-68D0E5697425
  call_identifier: H2020
  grant_number: '844511'
  name: Majorana bound states in Ge/SiGe heterostructures
- _id: 2641CE5E-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: P30207
  name: Hole spin orbit qubits in Ge quantum wells
publication: arXiv
publication_status: submitted
related_material:
  record:
  - id: '10058'
    relation: dissertation_contains
    status: public
status: public
title: Assessing the potential of Ge/SiGe quantum dots as hosts for singlet-triplet
  qubits
type: preprint
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2019'
...
---
_id: '10190'
abstract:
- lang: eng
  text: 'The verification of concurrent programs remains an open challenge, as thread
    interaction has to be accounted for, which leads to state-space explosion. Stateless
    model checking battles this problem by exploring traces rather than states of
    the program. As there are exponentially many traces, dynamic partial-order reduction
    (DPOR) techniques are used to partition the trace space into equivalence classes,
    and explore a few representatives from each class. The standard equivalence that
    underlies most DPOR techniques is the happens-before equivalence, however recent
    works have spawned a vivid interest towards coarser equivalences. The efficiency
    of such approaches is a product of two parameters: (i) the size of the partitioning
    induced by the equivalence, and (ii) the time spent by the exploration algorithm
    in each class of the partitioning. In this work, we present a new equivalence,
    called value-happens-before and show that it has two appealing features. First,
    value-happens-before is always at least as coarse as the happens-before equivalence,
    and can be even exponentially coarser. Second, the value-happens-before partitioning
    is efficiently explorable when the number of threads is bounded. We present an
    algorithm called value-centric DPOR (VCDPOR), which explores the underlying partitioning
    using polynomial time per class. Finally, we perform an experimental evaluation
    of VCDPOR on various benchmarks, and compare it against other state-of-the-art
    approaches. Our results show that value-happens-before typically induces a significant
    reduction in the size of the underlying partitioning, which leads to a considerable
    reduction in the running time for exploring the whole partitioning.'
acknowledgement: "The authors would also like to thank anonymous referees for their
  valuable comments and helpful suggestions. This work is supported by the Austrian
  Science Fund (FWF) NFN grants S11407-N23 (RiSE/SHiNE) and S11402-N23 (RiSE/SHiNE),
  by the Vienna Science and Technology Fund (WWTF) Project ICT15-003, and by the Austrian
  Science Fund (FWF) Schrodinger grant J-4220.\r\n"
article_number: '124'
article_processing_charge: No
arxiv: 1
author:
- first_name: Krishnendu
  full_name: Chatterjee, Krishnendu
  id: 2E5DCA20-F248-11E8-B48F-1D18A9856A87
  last_name: Chatterjee
  orcid: 0000-0002-4561-241X
- first_name: Andreas
  full_name: Pavlogiannis, Andreas
  id: 49704004-F248-11E8-B48F-1D18A9856A87
  last_name: Pavlogiannis
  orcid: 0000-0002-8943-0722
- first_name: Viktor
  full_name: Toman, Viktor
  id: 3AF3DA7C-F248-11E8-B48F-1D18A9856A87
  last_name: Toman
  orcid: 0000-0001-9036-063X
citation:
  ama: 'Chatterjee K, Pavlogiannis A, Toman V. Value-centric dynamic partial order
    reduction. In: <i>Proceedings of the 34th ACM International Conference on Object-Oriented
    Programming, Systems, Languages, and Applications</i>. Vol 3. ACM; 2019. doi:<a
    href="https://doi.org/10.1145/3360550">10.1145/3360550</a>'
  apa: 'Chatterjee, K., Pavlogiannis, A., &#38; Toman, V. (2019). Value-centric dynamic
    partial order reduction. In <i>Proceedings of the 34th ACM International Conference
    on Object-Oriented Programming, Systems, Languages, and Applications</i> (Vol.
    3). Athens, Greece: ACM. <a href="https://doi.org/10.1145/3360550">https://doi.org/10.1145/3360550</a>'
  chicago: Chatterjee, Krishnendu, Andreas Pavlogiannis, and Viktor Toman. “Value-Centric
    Dynamic Partial Order Reduction.” In <i>Proceedings of the 34th ACM International
    Conference on Object-Oriented Programming, Systems, Languages, and Applications</i>,
    Vol. 3. ACM, 2019. <a href="https://doi.org/10.1145/3360550">https://doi.org/10.1145/3360550</a>.
  ieee: K. Chatterjee, A. Pavlogiannis, and V. Toman, “Value-centric dynamic partial
    order reduction,” in <i>Proceedings of the 34th ACM International Conference on
    Object-Oriented Programming, Systems, Languages, and Applications</i>, Athens,
    Greece, 2019, vol. 3.
  ista: 'Chatterjee K, Pavlogiannis A, Toman V. 2019. Value-centric dynamic partial
    order reduction. Proceedings of the 34th ACM International Conference on Object-Oriented
    Programming, Systems, Languages, and Applications. OOPSLA: Object-oriented Programming,
    Systems, Languages and Applications vol. 3, 124.'
  mla: Chatterjee, Krishnendu, et al. “Value-Centric Dynamic Partial Order Reduction.”
    <i>Proceedings of the 34th ACM International Conference on Object-Oriented Programming,
    Systems, Languages, and Applications</i>, vol. 3, 124, ACM, 2019, doi:<a href="https://doi.org/10.1145/3360550">10.1145/3360550</a>.
  short: K. Chatterjee, A. Pavlogiannis, V. Toman, in:, Proceedings of the 34th ACM
    International Conference on Object-Oriented Programming, Systems, Languages, and
    Applications, ACM, 2019.
conference:
  end_date: 2019-10-25
  location: Athens, Greece
  name: 'OOPSLA: Object-oriented Programming, Systems, Languages and Applications'
  start_date: 2019-10-23
date_created: 2021-10-27T14:57:06Z
date_published: 2019-10-10T00:00:00Z
date_updated: 2025-07-14T09:10:15Z
day: '10'
ddc:
- '000'
department:
- _id: GradSch
- _id: KrCh
doi: 10.1145/3360550
external_id:
  arxiv:
  - '1909.00989'
file:
- access_level: open_access
  checksum: 2149979c46964c4d117af06ccb6c0834
  content_type: application/pdf
  creator: cchlebak
  date_created: 2021-11-12T11:41:56Z
  date_updated: 2021-11-12T11:41:56Z
  file_id: '10278'
  file_name: 2019_ACM_Chatterjee.pdf
  file_size: 570829
  relation: main_file
  success: 1
file_date_updated: 2021-11-12T11:41:56Z
has_accepted_license: '1'
intvolume: '         3'
keyword:
- safety
- risk
- reliability and quality
- software
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://dl.acm.org/doi/10.1145/3360550
month: '10'
oa: 1
oa_version: Published Version
project:
- _id: 25892FC0-B435-11E9-9278-68D0E5697425
  grant_number: ICT15-003
  name: Efficient Algorithms for Computer Aided Verification
- _id: 25863FF4-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: S11407
  name: Game Theory
- _id: 25832EC2-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: S 11407_N23
  name: Rigorous Systems Engineering
- _id: 25F5A88A-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: S11402-N23
  name: Moderne Concurrency Paradigms
publication: Proceedings of the 34th ACM International Conference on Object-Oriented
  Programming, Systems, Languages, and Applications
publication_identifier:
  eissn:
  - 2475-1421
publication_status: published
publisher: ACM
quality_controlled: '1'
related_material:
  record:
  - id: '10199'
    relation: dissertation_contains
    status: public
status: public
title: Value-centric dynamic partial order reduction
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: conference
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 3
year: '2019'
...
---
_id: '10354'
abstract:
- lang: eng
  text: "Background\r\nESCRT-III is a membrane remodelling filament with the unique
    ability to cut membranes from the inside of the membrane neck. It is essential
    for the final stage of cell division, the formation of vesicles, the release of
    viruses, and membrane repair. Distinct from other cytoskeletal filaments, ESCRT-III
    filaments do not consume energy themselves, but work in conjunction with another
    ATP-consuming complex. Despite rapid progress in describing the cell biology of
    ESCRT-III, we lack an understanding of the physical mechanisms behind its force
    production and membrane remodelling.\r\nResults\r\nHere we present a minimal coarse-grained
    model that captures all the experimentally reported cases of ESCRT-III driven
    membrane sculpting, including the formation of downward and upward cones and tubules.
    This model suggests that a change in the geometry of membrane bound ESCRT-III
    filaments—from a flat spiral to a 3D helix—drives membrane deformation. We then
    show that such repetitive filament geometry transitions can induce the fission
    of cargo-containing vesicles.\r\nConclusions\r\nOur model provides a general physical
    mechanism that explains the full range of ESCRT-III-dependent membrane remodelling
    and scission events observed in cells. This mechanism for filament force production
    is distinct from the mechanisms described for other cytoskeletal elements discovered
    so far. The mechanistic principles revealed here suggest new ways of manipulating
    ESCRT-III-driven processes in cells and could be used to guide the engineering
    of synthetic membrane-sculpting systems."
acknowledgement: We thank Jeremy Carlton, Mike Staddon, Geraint Harker, and the Wellcome
  Trust Consortium “Archaeal Origins of Eukaryotic Cell Organisation” for fruitful
  conversations. We thank Peter Wirnsberger and Tine Curk for discussions about the
  membrane model implementation.
article_number: '82'
article_processing_charge: No
article_type: original
author:
- first_name: Lena
  full_name: Harker-Kirschneck, Lena
  last_name: Harker-Kirschneck
- first_name: Buzz
  full_name: Baum, Buzz
  last_name: Baum
- first_name: Anđela
  full_name: Šarić, Anđela
  id: bf63d406-f056-11eb-b41d-f263a6566d8b
  last_name: Šarić
  orcid: 0000-0002-7854-2139
citation:
  ama: Harker-Kirschneck L, Baum B, Šarić A. Changes in ESCRT-III filament geometry
    drive membrane remodelling and fission in silico. <i>BMC Biology</i>. 2019;17(1).
    doi:<a href="https://doi.org/10.1186/s12915-019-0700-2">10.1186/s12915-019-0700-2</a>
  apa: Harker-Kirschneck, L., Baum, B., &#38; Šarić, A. (2019). Changes in ESCRT-III
    filament geometry drive membrane remodelling and fission in silico. <i>BMC Biology</i>.
    Springer Nature. <a href="https://doi.org/10.1186/s12915-019-0700-2">https://doi.org/10.1186/s12915-019-0700-2</a>
  chicago: Harker-Kirschneck, Lena, Buzz Baum, and Anđela Šarić. “Changes in ESCRT-III
    Filament Geometry Drive Membrane Remodelling and Fission in Silico.” <i>BMC Biology</i>.
    Springer Nature, 2019. <a href="https://doi.org/10.1186/s12915-019-0700-2">https://doi.org/10.1186/s12915-019-0700-2</a>.
  ieee: L. Harker-Kirschneck, B. Baum, and A. Šarić, “Changes in ESCRT-III filament
    geometry drive membrane remodelling and fission in silico,” <i>BMC Biology</i>,
    vol. 17, no. 1. Springer Nature, 2019.
  ista: Harker-Kirschneck L, Baum B, Šarić A. 2019. Changes in ESCRT-III filament
    geometry drive membrane remodelling and fission in silico. BMC Biology. 17(1),
    82.
  mla: Harker-Kirschneck, Lena, et al. “Changes in ESCRT-III Filament Geometry Drive
    Membrane Remodelling and Fission in Silico.” <i>BMC Biology</i>, vol. 17, no.
    1, 82, Springer Nature, 2019, doi:<a href="https://doi.org/10.1186/s12915-019-0700-2">10.1186/s12915-019-0700-2</a>.
  short: L. Harker-Kirschneck, B. Baum, A. Šarić, BMC Biology 17 (2019).
date_created: 2021-11-26T11:25:03Z
date_published: 2019-10-22T00:00:00Z
date_updated: 2021-11-26T11:54:29Z
day: '22'
ddc:
- '570'
doi: 10.1186/s12915-019-0700-2
extern: '1'
external_id:
  pmid:
  - '31640700'
file:
- access_level: open_access
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  creator: cchlebak
  date_created: 2021-11-26T11:37:54Z
  date_updated: 2021-11-26T11:37:54Z
  file_id: '10356'
  file_name: 2019_BMCBio_Harker_Kirschneck.pdf
  file_size: 1648926
  relation: main_file
  success: 1
file_date_updated: 2021-11-26T11:37:54Z
has_accepted_license: '1'
intvolume: '        17'
issue: '1'
keyword:
- cell biology
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://www.biorxiv.org/content/10.1101/559898
month: '10'
oa: 1
oa_version: Published Version
pmid: 1
publication: BMC Biology
publication_identifier:
  issn:
  - 1741-7007
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: Changes in ESCRT-III filament geometry drive membrane remodelling and fission
  in silico
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 17
year: '2019'
...
---
_id: '10355'
abstract:
- lang: eng
  text: The molecular machinery of life is largely created via self-organisation of
    individual molecules into functional assemblies. Minimal coarse-grained models,
    in which a whole macromolecule is represented by a small number of particles,
    can be of great value in identifying the main driving forces behind self-organisation
    in cell biology. Such models can incorporate data from both molecular and continuum
    scales, and their results can be directly compared to experiments. Here we review
    the state of the art of models for studying the formation and biological function
    of macromolecular assemblies in living organisms. We outline the key ingredients
    of each model and their main findings. We illustrate the contribution of this
    class of simulations to identifying the physical mechanisms behind life and diseases,
    and discuss their future developments.
acknowledgement: We acknowledge funding from EPSRC (A.E.H. and A.Š.), the Academy
  of Medical Sciences (J.K. and A.Š.), the Wellcome Trust (J.K. and A.Š.), and the
  Royal Society (A.Š.). We thank Shiladitya Banerjee and Nikola Ojkic for critically
  reading the manuscript, and Claudia Flandoli for helping us with figures and illustrations.
article_processing_charge: No
article_type: original
author:
- first_name: Anne E
  full_name: Hafner, Anne E
  last_name: Hafner
- first_name: Johannes
  full_name: Krausser, Johannes
  last_name: Krausser
- first_name: Anđela
  full_name: Šarić, Anđela
  id: bf63d406-f056-11eb-b41d-f263a6566d8b
  last_name: Šarić
  orcid: 0000-0002-7854-2139
citation:
  ama: Hafner AE, Krausser J, Šarić A. Minimal coarse-grained models for molecular
    self-organisation in biology. <i>Current Opinion in Structural Biology</i>. 2019;58:43-52.
    doi:<a href="https://doi.org/10.1016/j.sbi.2019.05.018">10.1016/j.sbi.2019.05.018</a>
  apa: Hafner, A. E., Krausser, J., &#38; Šarić, A. (2019). Minimal coarse-grained
    models for molecular self-organisation in biology. <i>Current Opinion in Structural
    Biology</i>. Elsevier. <a href="https://doi.org/10.1016/j.sbi.2019.05.018">https://doi.org/10.1016/j.sbi.2019.05.018</a>
  chicago: Hafner, Anne E, Johannes Krausser, and Anđela Šarić. “Minimal Coarse-Grained
    Models for Molecular Self-Organisation in Biology.” <i>Current Opinion in Structural
    Biology</i>. Elsevier, 2019. <a href="https://doi.org/10.1016/j.sbi.2019.05.018">https://doi.org/10.1016/j.sbi.2019.05.018</a>.
  ieee: A. E. Hafner, J. Krausser, and A. Šarić, “Minimal coarse-grained models for
    molecular self-organisation in biology,” <i>Current Opinion in Structural Biology</i>,
    vol. 58. Elsevier, pp. 43–52, 2019.
  ista: Hafner AE, Krausser J, Šarić A. 2019. Minimal coarse-grained models for molecular
    self-organisation in biology. Current Opinion in Structural Biology. 58, 43–52.
  mla: Hafner, Anne E., et al. “Minimal Coarse-Grained Models for Molecular Self-Organisation
    in Biology.” <i>Current Opinion in Structural Biology</i>, vol. 58, Elsevier,
    2019, pp. 43–52, doi:<a href="https://doi.org/10.1016/j.sbi.2019.05.018">10.1016/j.sbi.2019.05.018</a>.
  short: A.E. Hafner, J. Krausser, A. Šarić, Current Opinion in Structural Biology
    58 (2019) 43–52.
date_created: 2021-11-26T11:33:21Z
date_published: 2019-06-18T00:00:00Z
date_updated: 2021-11-26T11:54:25Z
day: '18'
doi: 10.1016/j.sbi.2019.05.018
extern: '1'
external_id:
  pmid:
  - '31226513'
intvolume: '        58'
keyword:
- molecular biology
- structural biology
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1906.09349
month: '06'
oa: 1
oa_version: Preprint
page: 43-52
pmid: 1
publication: Current Opinion in Structural Biology
publication_identifier:
  issn:
  - 0959-440X
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Minimal coarse-grained models for molecular self-organisation in biology
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 58
year: '2019'
...
