{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,18]],"date-time":"2023-10-18T04:51:23Z","timestamp":1697604683812},"reference-count":30,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2009,9,2]],"date-time":"2009-09-02T00:00:00Z","timestamp":1251849600000},"content-version":"vor","delay-in-days":244,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biopolymers"],"published-print":{"date-parts":[[2009,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The present report regards a computational study aimed at assessing the conformational profile of the four stereoisomers of the peptide Ace\u2010Pro\u2010c<jats:sub>3<\/jats:sub>Phe\u2010NMe, previously reported to exhibit \u03b2\u2010turn structures in dichloromethane with different type I\/type II \u03b2\u2010turn profiles. Molecular systems were represented at the molecular mechanics level using the parm96 parameterization of the AMBER force field. Calculations were carried out in dichloromethane using an implicit solvent approach. Characterization of the conformational features of the peptide analogs was carried out using simulated annealing (SA), molecular dynamics (MD) and replica exchange molecular dynamics (REMD). Present results show that MD calculations do not provide a reasonable sampling after 300 ns. In contrast, both SA and REMD provide similar results and agree well with experimental observations. \u00a9 2009 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 92: 518\u2013524, 2009.<\/jats:p><jats:p>This article was originally published online as an accepted preprint. The \u201cPublished Online\u201d date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com<\/jats:p>","DOI":"10.1002\/bip.21293","type":"journal-article","created":{"date-parts":[[2009,9,2]],"date-time":"2009-09-02T16:24:31Z","timestamp":1251908671000},"page":"518-524","source":"Crossref","is-referenced-by-count":1,"title":["Computational investigation of the conformational profile of the four stereomers of Ac\u2010L\u2010Pro\u2010c<sub>3<\/sub>Phe\u2010NHMe (c<sub>3<\/sub>Phe= 2,3\u2010methanophenylalanine)"],"prefix":"10.1002","volume":"92","author":[{"given":"Alejandro","family":"Rodriguez","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Josep","family":"Canto","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Francesc J.","family":"Corcho","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Juan J.","family":"Perez","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2009,9,2]]},"reference":[{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja8030533"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1017\/S003358359800345X"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1038\/306447a0"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2007.12.001"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0680544"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2008.10.085"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(00)00081-6"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.58.032806.104614"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100060a019"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1998.1885"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja9807439"},{"key":"e_1_2_6_13_2","first-page":"25","volume":"4","author":"Onufriev A.","year":"2008","journal-title":"Ann Rep Comput Chem"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)01123-9"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"e_1_2_6_16_2","volume-title":"AMBER 9","author":"Case D. 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