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General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
316
Identifiers
DOI: 10.1016/s0009-2614(99)01289-0

Abstract

Abstract Based on density functional theory, a general atom-bond electronegativity equalization method (general ABEEM), which explicitly considers the structure of the double bond for the first time, is developed for prediction of charge distributions in polypeptides. Parameters employed in this model are determined and discussed. By testing, it is used to calculate the charge distributions of the polypeptides C 32N 9O 6H 49 and C 23N 4O 3H 26 as examples, and the results show good agreement with those obtained by the accurate ab initio method, which implies that the general ABEEM method is reasonable and applicable.

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