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Conformational energy map for a pair of peptide units using the bond polarisability method
Author(s) -
Sundaram Srinivasan K. A. R.
Publication year - 1977
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.560120407
Subject(s) - intramolecular force , dipeptide , chemistry , computational chemistry , plane (geometry) , peptide bond , globular protein , interaction energy , peptide , chemical physics , potential energy , crystallography , molecular physics , atomic physics , stereochemistry , molecule , physics , organic chemistry , biochemistry , geometry , mathematics
A method recently developed for the calculation of intramolecular nonbonded interactions based on experimental bond polarisabilities and atomic charges and transition π‐charges obtained from MO calculations has been applied to the alanyl dipeptide. The potential energy contours in the ϕ, ψ plane obtained by this method compare favourably with those derived from the frequency of occurrence of conformations in globular proteins. An analysis of the various components of the nonbonded interaction energy indicates that the fairly frequent occurrence of conformations around ϕ = −80°, ψ=0° is presumably due to a favourable interaction of the π‐polarisation.