The Electronegativity Equalization Method and its application in Computational Medicinal Chemistry

摘要

This paper summarizes the essential features of the Electronegativity Equalization Method as introduced by Mortier et al. based on the Sanderson principle. EEM expressions are derived from Density Functional Theory and subsequently the algebraic equations are solved to obtain expressions for the very efficient calculation of atomic charges, Fukui functions, softness,... The role of the calibration is described and the integrability of the EEM method in a Computational Medicinal Chemistry environment.