{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,2,11]],"date-time":"2024-02-11T03:00:36Z","timestamp":1707620436965},"reference-count":12,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3659,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>This article studies the backbone influence on the side chains of <jats:italic>N<\/jats:italic>\u2010methyl <jats:italic>N<\/jats:italic>\u2032\u2010acetyl amides (dipeptides) of alanine, valine, phenylalanine, leucine, isoleucine, glutamine, and lysine. Several local minima corresponding to protein \u03d5, \u03c8, and \u03c7 values for each dipeptide are determined through optimization in the MM2 force field. These local minima are located in various regions on the Ramachandran map related to particular protein secondary structures. The dipeptide backbone influence on the side chain is explored via the sensitivity of the side chain torsion angles \u03c7 with respect to the backbone \u03d5 and \u03c8 angles. Sensitivity coefficients are calculated, describing the \u03c7 response to an externally imposed change in \u03d5 or \u03c8. The \u03c7 response, which depends on the backbone conformation in a particular region, is induced primarily by the van der Waals and dipole interactions between the backbone and the side chain, which change with a deviation in \u03d5 or \u03c8. Various sensitivity trends are observed in the particular Ramachandran regions, revealing the subtle relationships between the dipeptide backbone and the side chain. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150905","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:14Z","timestamp":1104627974000},"page":"947-962","source":"Crossref","is-referenced-by-count":7,"title":["Conformational study of dipeptides: A sensitivity analysis approach"],"prefix":"10.1002","volume":"15","author":[{"given":"Roberta","family":"Susnow","sequence":"first","affiliation":[]},{"given":"Clarence","family":"Schutt","sequence":"additional","affiliation":[]},{"given":"Herschel","family":"Rabitz","sequence":"additional","affiliation":[]},{"given":"Shankar","family":"Subramaniam","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":"10.1021\/j100175a033"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100179a030"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00006a024"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.197300017"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4612-6137-7"},{"key":"e_1_2_1_7_2","first-page":"96","volume":"6","author":"Nachbar R. B.","year":"1986","journal-title":"QCPE Bull."},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00467a001"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo00277a008"},{"key":"e_1_2_1_10_2","first-page":"130","volume-title":"Linear Algebra and Its Applications","author":"Strang G.","year":"1976"},{"key":"e_1_2_1_11_2","first-page":"54","volume-title":"Molecular Vibrations","author":"Wilson E. B.","year":"1955"},{"issue":"8","key":"e_1_2_1_12_2","doi-asserted-by":"crossref","first-page":"1497","DOI":"10.1021\/j150652a011","volume":"88","author":"Yetter R.","year":"1984","journal-title":"J. Phys. Chem."},{"issue":"10","key":"e_1_2_1_13_2","doi-asserted-by":"crossref","first-page":"4998","DOI":"10.1063\/1.439977","volume":"73","author":"Eslava L. A.","year":"1980","journal-title":"J. Chem. Phys."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540150905","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540150905","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,24]],"date-time":"2023-10-24T00:47:52Z","timestamp":1698108472000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540150905"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1994,9]]},"references-count":12,"journal-issue":{"issue":"9","published-print":{"date-parts":[[1994,9]]}},"alternative-id":["10.1002\/jcc.540150905"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540150905","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1994,9]]}}}