J Comput Aided Mol Des. 1991 Feb;5(1):5-20.

The inclusion of electrostatic hydration energies in molecular mechanics calculations.

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Department of Biochemistry and Molecular Biophysics, Columbia University, New York, NY 10032.

Abstract

The problem of including solvent effects in molecular mechanics calculations is discussed. It is argued that the neglect of charge-solvent (solvation) interactions can introduce significant errors. The finite difference Poisson-Boltzmann (FDPB) method for calculating electrostatic interactions is summarized and is used as a basis for introducing a new pairwise energy term which accounts for charge-solvent interactions. This term acts between all pairs of atoms usually considered in molecular mechanics calculations and can be easily incorporated into existing force fields. As an example, a parameterization is developed for the CHARMm force field and the results compared to the predictions of the FDPB method. An approach to the realistic incorporation of solvent screening into force fields is also outlined.

PMID:: 2072125; [PubMed - indexed for MEDLINE]

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GM-30518/GM/NIGMS NIH HHS/United States

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