Electronic continuum model for molecular dynamics simulations of biological molecules.

Abstract

Electronic polarizability is an important factor in molecular interactions. In the conventional force fields such as AMBER or CHARMM, however, there is inconsistency in how the effect of electronic dielectric screening of Coulombic interactions, inherent for the condensed phase media, is treated. Namely, the screening appears to be accounted for via… (More)

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@article{Leontyev2010ElectronicCM, title={Electronic continuum model for molecular dynamics simulations of biological molecules.}, author={Igor V. Leontyev and Alexei A. Stuchebrukhov}, journal={Journal of chemical theory and computation}, year={2010}, volume={6 5}, pages={1498-508} }