Electron-conformational interactions and significance of effective charges on atoms in peptides
Shaĭtan, K.V.; Nemuchin, A.V.; Firsov, D.A.; Bogdan, T.V.; Topol', I.A.
Molekuliarnaia Biologiia 31(1): 108-117
1997
ISSN/ISBN: 0026-8984 PMID: 9173229 Document Number: 480723
Nonempirical methods of quantum chemistry were used to study correlations between the conformation of charge density distribution in the main electronic state of peptides and their complexes with water and glycerol. The effects of conformational movements on effective atomic charges were studied in some dipeptides as were the role of the formation of the hydrogen bonds, substitution of terminal groups, and addition of an excessive electron. Several variants of the methods of atomic charge determination were considered. It was shown that the method of the reproduction of electrostatic molecular potential was characterized by maximal conformational dependence of the calculated charges and that the optimization of the molecular geometry significantly decreased the expected variations of atomic charges.