A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

Abstract

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated… (More)
DOI: 10.1002/jcc.10349

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