TY - JOUR
T1 - A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters
AU - Maxwell, David S.
AU - Tirado‐Rives, Julian
AU - Jorgensen, William L.
PY - 1995/8
Y1 - 1995/8
N2 - 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 C1 symmetry. © 1995 by John Wiley & Sons, Inc.
AB - 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 C1 symmetry. © 1995 by John Wiley & Sons, Inc.
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U2 - 10.1002/jcc.540160807
DO - 10.1002/jcc.540160807
M3 - Article
AN - SCOPUS:84986525856
SN - 0192-8651
VL - 16
SP - 984
EP - 1010
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 8
ER -