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

Based on density functional theory, a general arom-bond electronegativity e qualization method (general ABEEM), which explicitly considers the structur e of the double bond for the first time, is developed for prediction of cha rge distributions in polypeptides. Parameters employed in this model are de termined and discussed. By testing, it is used to calculate the charge dist ributions of the polypeptides C32N9O6H49 and C23N4O3H26 as examples, and th e results show good agreement with those obtained by the accurate ab initio method, which implies that the general ABEEM method is reasonable and appl icable. (C) 2000 Elsevier Science B.V. All rights reserved.