The family of polarizable continuum models (PCMs) employs a boundary element method approach to computing the reaction field electrostatics for a model dielectric solvent. As such, the success of PCMs relies heavily on an appropriate description of the surface geometry at the solute--solvent interface. We present our newly developed analytical method for generating a solvent excluded molecular surface (i.e., a Connolly surface), which generalizes the switching/Gaussian method for PCMs and provides a smooth and continuous molecular surface (even in the vicinity of surface cusps) with respect to perturbation of atomic coordinates. In addition, we present our parallelized implementation of a pseudo-density isosurface generator coupled with a conjugate gradient/fast multipole method iterative solver. We demonstrate these new techniques with a few example applications, such as protein solvation with MM/PCM and QM/MM/PCM, and discuss some relevant connections to Generalized Born models of solvation.

New techniques for polarizable continuum model implicit solvation

245th National Meeting (2013)

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