Fast calculation of molecular total energy with ABEEM sigma pi/MM method - For some series of organic molecules and peptides

摘要

A new ABEEM sigma pi/MM method for fast calculation of molecular total energy is established by combining ABEEM sigma pi model with force field representation, where ABEEM sigma pi is the atom-bond electronegativity equalization model at the sigma pi level. The calibrated parameters are suitable and transferable. This paper demonstrates that the total molecular energies for series of alcohols, aldehydes, carboxylic acids and peptides calculated by ABEEM sigma pi/MM method are in fair agreement with those obtained from calculations of ab initio MP2/6-311++G(d, p) method with mean absolute deviation (MAD) being 1.45 kcal/mol and their linear correlation coefficients being 1.0000. Thus it opens good prospects for wide applications to chemical and biological systems. (C) 2016 Elsevier B.V. All rights reserved.