乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,17]],"date-time":"2023-10-17T00:41:12Z","timestamp":1697503272092},"reference-count":38,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2004,3,31]],"date-time":"2004-03-31T00:00:00Z","timestamp":1080691200000},"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":[[2004,6]]},"abstract":"Abstract<\/jats:title>The present study focuses on important questions associated with modeling of peptide and protein stability. Computing at different levels of theory (RHF, B3LYP) for a representative ensemble of conformers of di\u2010 and tripeptides of alanine, we found that the Gibbs Free Energy values correlate significantly with the total electronic energy of the molecules (0.922 \u2264 R<\/jats:italic>2<\/jats:sup>). For noncovalently attached but interacting peptide subunits, such as [For\u2010NH2<\/jats:sub>]2<\/jats:sub> or [For\u2010L<\/jats:sc>\u2010Ala\u2010NH2<\/jats:sub>]2<\/jats:sub>, we have found, as expected, that the basis set superimposition error (BSSE) is large in magnitude for small basis set but significantly smaller when larger basis sets [e.g., B3LYP\/6\u2010311++G(d,p)] are used. Stability of the two hydrogen bonds of antiparallel \u03b2\u2010pleated sheets were quantitatively determined as a function of the molecular structure, S10 and S14, computed as 4.0 \u00b1 0.5 and 8.1 \u00b1 1.1 kcal\/mol, respectively. Finally, a suitable thermoneutral isodesmic reaction was introduced to scale both covalently and noncovalently attached peptide units onto a common stability scale. We found that a suitable isodesmic reaction can result in the total electronic energy as well as the Gibbs free energy of a molecule, from its \u201cnoninteracting\u201d fragments, as accurate as a few tenths of a kcal per mol. The latter observation seems to hold for peptides regardless of their length (1 \u2264 n<\/jats:italic> \u2264 8) or the level of theory applied. \u00a9 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1084\u20131100, 2004<\/jats:p>","DOI":"10.1002\/jcc.20028","type":"journal-article","created":{"date-parts":[[2004,3,31]],"date-time":"2004-03-31T13:01:05Z","timestamp":1080738065000},"page":"1084-1100","source":"Crossref","is-referenced-by-count":15,"title":["Stability issues of covalently and noncovalently bonded peptide subunits"],"prefix":"10.1002","volume":"25","author":[{"given":"Andr\u00e1s","family":"Perczel","sequence":"first","affiliation":[]},{"given":"P\u00e9ter","family":"Hud\u00e1ky","sequence":"additional","affiliation":[]},{"given":"Anna K.","family":"F\u00fcz\u00e9ry","sequence":"additional","affiliation":[]},{"given":"Imre G.","family":"Csizmadia","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,3,31]]},"reference":[{"key":"e_1_2_6_2_2","first-page":"361","volume":"567","author":"Yu C. 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