Polarizable charges in a generalized Born reaction potential.

Abstract

The generalized Born (GB) model is a fast implicit solvent model that is used as an approximation to the Poisson equation for solutes described by point charges. Due to the simple analytical form, GB models are widely used in molecular dynamics simulations to account for (implicit) solvation effects. In this work, we extend the application of the GB model to polarizable charges by coupling it to the bond capacity (BC) model. The resulting BC-GB model is a non-variational polarization model where the reaction potential is calculated from a GB expression and included in the polarization equation to account for solvation effects. Being non-variational, the BC-GB makes use of a Lagrange formulation for an efficient evaluation of energy gradients. The stability of the algorithm in molecular dynamics simulations is tested in the microcanonical ensemble, and the results show energy conservation as well as small fluctuations. The inclusion of implicit solvation increases the computational cost by only 15% compared to vacuum. Combined with a significant reduction in system size by describing the solvent as a continuum makes the BC-GB model an interesting model for applications requiring the combination of solute polarization and extensive conformational space sampling.