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A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters
Author(s) -
Maxwell David S.,
TiradoRives Julian,
Jorgensen William L.
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540160807
Subject(s) - dihedral angle , ab initio , force field (fiction) , molecule , computational chemistry , symmetry (geometry) , chemistry , field (mathematics) , organic molecules , molecular geometry , internal rotation , ab initio quantum chemistry methods , molecular physics , physics , quantum mechanics , geometry , mathematics , organic chemistry , hydrogen bond , pure mathematics , mechanical engineering , engineering
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. © 1995 by John Wiley & Sons, Inc.