A COMPREHENSIVE STUDY OF THE ROTATIONAL ENERGY PROFILES OF ORGANIC-SYSTEMS BY AB-INITIO MO THEORY, FORMING A BASIS FOR PEPTIDE TORSIONAL PARAMETERS

被引:73
作者
MAXWELL, DS [1 ]
TIRADORIVES, J [1 ]
JORGENSEN, WL [1 ]
机构
[1] YALE UNIV,DEPT CHEM,NEW HAVEN,CT 06511
关键词
D O I
10.1002/jcc.540160807
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Ab initio molecular orbital calculations have been carried out on over 50 model organic molecules and ions to provide the data necessary in the determination of torsional parameters for a force field involving polypeptides. The rotational energy profiles were obtained at the HF/6-31G*//HF/6-31G* level. The results were supported, in many cases, by full geometry optimizations and with consideration of correlation corrections at the MP2 level. With the exception of the dihedral angle being studied, all of the molecules were fully optimized with C-1 symmetry. (C) 1995 by John Wiley & Sons, Inc.
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页码:984 / 1010
页数:27
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