{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,28]],"date-time":"2025-09-28T12:43:38Z","timestamp":1759063418672},"reference-count":24,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3506,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Results from <jats:italic>ab initio<\/jats:italic> self\u2010consistent field (SCF) calculations with a 3\u201021G and a double\u2010zeta\u2010plus polarization (DZP) basis set on four low\u2010energy conformations of cyclohexaglycine are reported. In agreement with results from semiempirical and molecular mechanics force field calculations, the lowest\u2010energy conformation found at the DZP level is a conformation forming six C<jats:sub>7<\/jats:sub> turns. However, the energy difference to the \u03b2\u2010turn conformers is significantly smaller at the <jats:italic>ab initio<\/jats:italic> DZP level than calculated by the other methods. In contrast to the results obtained with some of the other methods, the present <jats:italic>ab initio<\/jats:italic> calculations show that both the double\u2010type\u2010I \u03b2 turn and the double\u2010type\u2010II \u03b2\u2010turn conformer of cyclohexaglycine are stable low\u2010energy structures. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160203","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:08:12Z","timestamp":1104628092000},"page":"146-153","source":"Crossref","is-referenced-by-count":8,"title":["<i>Ab initio<\/i> SCF calculations on low\u2010energy conformers of cyclohexaglycine"],"prefix":"10.1002","volume":"16","author":[{"given":"Hans\u2010Joachim","family":"B\u00f6hm","sequence":"first","affiliation":[]},{"given":"Stefan","family":"Brode","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198205121"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ma60063a025"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(86)80008-X"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1399-3011.1987.tb02270.x"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(93)87157-9"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/bip.1981.360200914"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar00002a005"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360291006"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00019a007"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00067a034"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100111"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(89)85118-8"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540141004"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00523a008"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1696113"},{"key":"e_1_2_1_17_2","unstructured":"H. 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