Electronic polarizability is an important factor in molecular interactions. In the commonly used molecular mechanics models, however, there is inconsistency in how the effect is treated. As a result the standard non-polarizable simulations are not uniformly reliable under all the solvation conditions relevant to biological applications. We present a new model of Molecular Dynamics in Electronic Continuum which provides a theoretical framework for consistent accounting for the effects of electronic polarizability. The theory sheds new light on the long standing issues:- How the induced polarization is accounted for in the non-polarizable potentials? - What is physical meaning of the effective charges in the empirical force fields? The entire non-polarizable concept is revised and basic principles of the molecular modeling of solvation free energies and dielectric properties corrected. The new model is validated by many MD simulations reported in our recent review [1]. [1] Leontyev I.V. and Stuchebrukhov A.A., Accounting for electronic polarization in non-polarizable force fields, Phys. Chem. Chem. Phys. 13, 2613 (2011).

Accounting for induced polarization in non-polarizable force fields

243rd National Meeting (2012)

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