Abstract
An analysis of the charge transferability from one naturally occurring amino acid side chain to another structurally similar one is presented. Point charges fitted to the self-consistent-field ab initio electrostatic potential and to the potential created by distributed multipole series are compared, using split-valence type 6-31G ** wave functions. SCF electrostatic potential-derived net atomic charges are transferable only for polar fragments, where the contribution of the high-order terms of the multipole expansion is hidden by large low-order moments. For nonpolar fragments, where the high-order terms of the multipole expansion dominate, a limited number of off-atom charges must be included in order to reproduce the higher-order moments and, hence, attain a reasonable transferability of the charge models
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