乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,9,29]],"date-time":"2023-09-29T15:46:09Z","timestamp":1696002369035},"reference-count":96,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2004,2,27]],"date-time":"2004-02-27T00:00:00Z","timestamp":1077840000000},"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":[[2004,4,30]]},"abstract":"Abstract<\/jats:title>An extension of the SIBFA polarizable molecular mechanics procedure to flexible oligopeptides is reported. The procedure is evaluated by computing the relative conformational energies, \u03b4E<\/jats:italic>conf<\/jats:sub>, of the alanine tetrapeptide in 10 representative conformations, which were originally derived by Beachy et al. (J Am Chem Soc 1997, 119, 5908) to benchmark molecular mechanics procedures with respect to ab initio<\/jats:italic> computations. In the present study, a particular emphasis is on the separable nature of the components of the energy and the particular impact of the polarization energy component on \u03b4E<\/jats:italic>conf<\/jats:sub>. We perform comparisons with respect to single\u2010point HF, DFT, LMP2, and MP2 computations done at the SIBFA\u2010derived energy minima. Such comparisons are made first for the 10 conformers derived from \u03d5\/\u03c8 torsional angle energy\u2010minimization (the rigid rotor approach), and, in a second step, after allowing additional relaxation of the C\u03b1<\/jats:sub> centered valence angles. In both series of energy\u2010minimization, the SIBFA \u03b4E<\/jats:italic>conf<\/jats:sub> compared best with the LMP2 results using the 6\u2010311G** basis set, the rms being 1.3 kcal\/mol. In the absence of the polarization component, the rms is 3.5 kcal\/mol. In both series of minimizations, the magnitudes of \u03b4E<\/jats:italic>conf<\/jats:sub>, computed as differences with respect to the most stable conformer taken as energy zero, decrease along the series: HF > DFT > LMP2 > SIBFA > MP2, indicative of increasing stabilization of the most highly folded conformers. \u00a9 2004 Wiley Periodicals, Inc. J Comput Chem 25: 823\u2013834, 2004<\/jats:p>","DOI":"10.1002\/jcc.20012","type":"journal-article","created":{"date-parts":[[2004,3,4]],"date-time":"2004-03-04T15:00:30Z","timestamp":1078412430000},"page":"823-834","source":"Crossref","is-referenced-by-count":36,"title":["Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio<\/i> HF\/MP2, DFT, and polarizable molecular mechanics study"],"prefix":"10.1002","volume":"25","author":[{"given":"Nohad","family":"Gresh","sequence":"first","affiliation":[]},{"given":"Sherif A.","family":"Kafafi","sequence":"additional","affiliation":[]},{"given":"Jean\u2010Fran\u00e7ois","family":"Truchon","sequence":"additional","affiliation":[]},{"given":"Dennis R.","family":"Salahub","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,2,27]]},"reference":[{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268978500102891"},{"key":"e_1_2_6_2_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.453600"},{"key":"e_1_2_6_2_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.454705"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00551050"},{"key":"e_1_2_6_3_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00168a043"},{"key":"e_1_2_6_3_4","doi-asserted-by":"publisher","DOI":"10.1039\/ft9928801755"},{"key":"e_1_2_6_3_5","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160702"},{"key":"e_1_2_6_3_6","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1037"},{"key":"e_1_2_6_3_7","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1068"},{"key":"e_1_2_6_3_8","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10159"},{"key":"e_1_2_6_3_9","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10240"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja962310g"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja9742489"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00577135"},{"key":"e_1_2_6_6_3","doi-asserted-by":"publisher","DOI":"10.1007\/BF00555018"},{"key":"e_1_2_6_6_4","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560290110"},{"key":"e_1_2_6_6_5","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1021\/bk-1994-0569.ch006","volume-title":"Modelling the Hydrogen Bond","author":"Gresh N.","year":"1994"},{"key":"e_1_2_6_6_6","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160705"},{"key":"e_1_2_6_6_7","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199609)17:12<1481::AID-JCC7>3.0.CO;2-G"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(87)80143-4"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(19980401)31:1<42::AID-PROT5>3.0.CO;2-J"},{"key":"e_1_2_6_8_3","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0"},{"key":"e_1_2_6_8_4","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B"},{"key":"e_1_2_6_8_5","doi-asserted-by":"publisher","DOI":"10.1021\/jp9713423"},{"key":"e_1_2_6_8_6","doi-asserted-by":"publisher","DOI":"10.1039\/a803794i"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100197a027"},{"key":"e_1_2_6_9_3","doi-asserted-by":"publisher","DOI":"10.1021\/j100080a002"},{"key":"e_1_2_6_9_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.467942"},{"key":"e_1_2_6_9_5","doi-asserted-by":"publisher","DOI":"10.1021\/ja00143a001"},{"key":"e_1_2_6_9_6","volume-title":"In Theoretical Treatment of Hydrogen Bonding","author":"Guo H.","year":"1997"},{"key":"e_1_2_6_9_7","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19981116)37:21<2985::AID-ANIE2985>3.0.CO;2-8"},{"key":"e_1_2_6_9_8","doi-asserted-by":"publisher","DOI":"10.1021\/jp971575u"},{"key":"e_1_2_6_9_9","doi-asserted-by":"publisher","DOI":"10.1021\/ja004271l"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0012247"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100193a033"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4039(96)00256-0"},{"key":"e_1_2_6_12_3","first-page":"3436","volume":"62","author":"Gung B. 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