{"user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","external_id":{"pmid":["20428547"]},"status":"public","page":"4678-4685","month":"03","date_created":"2021-10-12T08:44:34Z","citation":{"ista":"Šarić A, Hrenar T, Mališ M, Došlić N. 2010. Quantum mechanical study of secondary structure formation in protected dipeptides. Physical Chemistry Chemical Physics. 12(18), 4678–4685.","chicago":"Šarić, Anđela, T. Hrenar, M. Mališ, and N. Došlić. “Quantum Mechanical Study of Secondary Structure Formation in Protected Dipeptides.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry , 2010. <a href=\"https://doi.org/10.1039/b923041f\">https://doi.org/10.1039/b923041f</a>.","apa":"Šarić, A., Hrenar, T., Mališ, M., &#38; Došlić, N. (2010). Quantum mechanical study of secondary structure formation in protected dipeptides. <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry . <a href=\"https://doi.org/10.1039/b923041f\">https://doi.org/10.1039/b923041f</a>","ama":"Šarić A, Hrenar T, Mališ M, Došlić N. Quantum mechanical study of secondary structure formation in protected dipeptides. <i>Physical Chemistry Chemical Physics</i>. 2010;12(18):4678-4685. doi:<a href=\"https://doi.org/10.1039/b923041f\">10.1039/b923041f</a>","mla":"Šarić, Anđela, et al. “Quantum Mechanical Study of Secondary Structure Formation in Protected Dipeptides.” <i>Physical Chemistry Chemical Physics</i>, vol. 12, no. 18, Royal Society of Chemistry , 2010, pp. 4678–85, doi:<a href=\"https://doi.org/10.1039/b923041f\">10.1039/b923041f</a>.","short":"A. Šarić, T. Hrenar, M. Mališ, N. Došlić, Physical Chemistry Chemical Physics 12 (2010) 4678–4685.","ieee":"A. Šarić, T. Hrenar, M. Mališ, and N. Došlić, “Quantum mechanical study of secondary structure formation in protected dipeptides,” <i>Physical Chemistry Chemical Physics</i>, vol. 12, no. 18. Royal Society of Chemistry , pp. 4678–4685, 2010."},"acknowledgement":"This work has been supported by the MZOŠ projects 098-0352851-2921 and 119-1191342-2959.","article_processing_charge":"No","abstract":[{"lang":"eng","text":"An extensive computational study of the conformational preferences of three capped dipeptides: Ac-Xxx-Phe-NH2, Xxx = Gly, Ala, Val is reported. On the basis of local second-order Møller–Plesset perturbation theory (LMP2) and DFT computations we were able to identify the experimentally observed conformers as γL–γL(g−) and β-turn I(g+) in Ac-Gly-Phe-NH2, and Ac-Ala-Phe-NH2, and as the closely related γL(g+)–γL(g−) and β-turn I(a,g+) in Ac-Val-Phe-NH2. In contrast to the experimental observation that peptides with bulky side chain have a propensity for β-turns, we show that in Ac-Val-Phe-NH2 the minimum energy structure corresponds to the experimentally non detected β-strand."}],"publication_status":"published","publication":"Physical Chemistry Chemical Physics","_id":"10128","author":[{"full_name":"Šarić, Anđela","first_name":"Anđela","orcid":"0000-0002-7854-2139","last_name":"Šarić","id":"bf63d406-f056-11eb-b41d-f263a6566d8b"},{"full_name":"Hrenar, T.","first_name":"T.","last_name":"Hrenar"},{"full_name":"Mališ, M.","first_name":"M.","last_name":"Mališ"},{"last_name":"Došlić","first_name":"N.","full_name":"Došlić, N."}],"doi":"10.1039/b923041f","publication_identifier":{"issn":["1463-9076","1463-9084"]},"extern":"1","type":"journal_article","date_updated":"2021-10-12T09:49:22Z","volume":12,"date_published":"2010-03-16T00:00:00Z","day":"16","year":"2010","article_type":"original","publisher":"Royal Society of Chemistry ","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"pmid":1,"oa_version":"None","issue":"18","quality_controlled":"1","title":"Quantum mechanical study of secondary structure formation in protected dipeptides","main_file_link":[{"url":"https://europepmc.org/article/med/20428547"}],"language":[{"iso":"eng"}],"intvolume":"        12"}