Polarizable continuum models (PCMs) were developed long ago to perform electronic structure calculations under dielectric continuum boundary conditions.  Our group has recently contributed to the development of improved PCMs at both the level of fundamental theory and also in terms of numerical implementation.  On the implementation side, we have developed a procedure for smooth discretization of the solute cavity surface that facilitates MD simulations in PCM implicit solvent; we have developed low-cost algorithms to perform MM/PCM and QM/MM/PCM calculations where the solute cavities (and thus the dimension of the PCM linear equations) may be quite large; and we have developed several new procedures for constructing the solute cavity surface.  In terms of fundamental theory, we have introduced a 'Debye-H�ckel-like screening model' that extends Debye-H�ckel theory to molecules of arbitrary shape, and we have demonstrated the intimate theoretical connection between PCMs and Generalized Born models.

Polarizable continuum implicit-solvent models:  Improved methods for QM/PCM, MM/PCM, and QM/MM/PCM simulations

244th National Meeting (2012)

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