{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,16]],"date-time":"2023-10-16T21:45:22Z","timestamp":1697492722344},"reference-count":22,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2008,9,24]],"date-time":"2008-09-24T00:00:00Z","timestamp":1222214400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2009,4,30]]},"abstract":"Abstract<\/jats:title>Conformational transitions of cyclic D,L<\/jats:sc>\u2010hexapeptides have been studied by first\u2010principles calculations. Geometry optimizations for 20 types of homoresidue cyclic D,L<\/jats:sc>\u2010hexapeptide revealed that the cyclic peptides have two types of energetically stable backbone (extended (E<\/jats:italic>) and bound (B<\/jats:italic>) types); and for each type, the amino acid side chains have two orientations (equatorial and axial). Among the four types of isomer [E<\/jats:italic>\u2010type equatorial (E<\/jats:italic>eq<\/jats:sub>), B<\/jats:italic>\u2010type equatorial (B<\/jats:italic>eq<\/jats:sub>), E<\/jats:italic>\u2010type axial (E<\/jats:italic>ax<\/jats:sub>), and B<\/jats:italic>\u2010type axial (B<\/jats:italic>ax<\/jats:sub>)], B<\/jats:italic>ax<\/jats:sub> is the energetically most preferred by most of the 20 encoded amino acid residues, whereas E<\/jats:italic>ax<\/jats:sub> is the least preferred. A search for transition states indicated that six types of conformational transition are possible between the isomers of the cyclic peptide, i.e., the backbone\u2013backbone conversions (E<\/jats:italic>eq<\/jats:sub>\u2010B<\/jats:italic>eq<\/jats:sub> and E<\/jats:italic>ax<\/jats:sub>\u2010B<\/jats:italic>ax<\/jats:sub> transitions), the side chain\u2013side chain conversions (E<\/jats:italic>eq<\/jats:sub>\u2010E<\/jats:italic>ax<\/jats:sub> and B<\/jats:italic>eq<\/jats:sub>\u2010B<\/jats:italic>ax<\/jats:sub> transitions), and the simultaneous conversions of the backbone and the side\u2010chain orientation (E<\/jats:italic>eq<\/jats:sub>\u2010B<\/jats:italic>ax<\/jats:sub> and E<\/jats:italic>ax<\/jats:sub>\u2010B<\/jats:italic>eq<\/jats:sub> transitions). All the six transitions proceed with the breaking of the high molecular symmetry (S<\/jats:italic>6<\/jats:sub>) and go through the triangular (C<\/jats:italic>3<\/jats:sub>) intermediate structure with either equatorial or axial side\u2010chain orientation. \u00a9 2008 Wiley Periodicals, Inc. J Comput Chem, 2009<\/jats:p>","DOI":"10.1002\/jcc.21110","type":"journal-article","created":{"date-parts":[[2008,9,24]],"date-time":"2008-09-24T09:53:21Z","timestamp":1222250001000},"page":"962-973","source":"Crossref","is-referenced-by-count":5,"title":["Conformational transitions of cyclic D<\/scp>,L<\/scp>\u2010peptides"],"prefix":"10.1002","volume":"30","author":[{"given":"Hajime","family":"Okamoto","sequence":"first","affiliation":[]},{"given":"Tetsuo","family":"Yamada","sequence":"additional","affiliation":[]},{"given":"Shuichiro","family":"Kihara","sequence":"additional","affiliation":[]},{"given":"Kazumasa","family":"Takechi","sequence":"additional","affiliation":[]},{"given":"Hiroyuki","family":"Takagi","sequence":"additional","affiliation":[]},{"given":"Kyozaburo","family":"Takeda","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2008,9,24]]},"reference":[{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ma60037a011"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360280123"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp972169d"},{"key":"e_1_2_7_5_2","doi-asserted-by":"crossref","first-page":"2751","DOI":"10.1021\/jp982919z","volume":"103","author":"Cui C.","year":"1999","journal-title":"J Phys Chem A"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1773-2247(05)50012-1"},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja057206q"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1038\/366324a0"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1038\/369301a0"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1038\/35086601"},{"key":"e_1_2_7_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp9722317"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1143\/JPSJ.66.3387"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.79.761"},{"key":"e_1_2_7_14_2","doi-asserted-by":"crossref","first-page":"115425","DOI":"10.1103\/PhysRevB.64.115425","volume":"64","author":"Okamoto H.","year":"2001","journal-title":"Phys Rev B"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0212720"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1143\/JJAP.44.7654"},{"key":"e_1_2_7_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja052342g"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/polb.10581"},{"key":"e_1_2_7_19_2","volume-title":"Gaussian 98","author":"Frisch M. 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