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An ab initio study of intermolecular hydrogen bonding between small peptide fragments
Author(s) -
Sapse A. M.,
Fugler L. M.,
Cowburn D.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290521
Subject(s) - ab initio , chemistry , intermolecular force , basis (linear algebra) , ab initio quantum chemistry methods , hydrogen bond , gaussian orbital , gaussian , computational chemistry , binding energy , atomic physics , molecular physics , molecule , physics , organic chemistry , geometry , mathematics
Several small peptide fragments are investigated with ab initio (Hartree‐Fock) calculations, using Gaussian basis sets. Complexation energies, net atomic charges, and optimum geometries are obtained. The geometries predicted by the STO ‐6G, and 6–31G* basis sets are quite similar, whereas the binding energies obtaiend by the 6–31G calculations are higher than those obtained with STO ‐6G and 6–31G* basis sets.