Mail:
Dept. of Chemistry
Ohio State University
100 W. 18th Ave.
Columbus, OH 43210
Office:
412 CBEC
Email:
herbert@
chemistry.ohio-state.edu
Polarizable continuum models (PCMs) are a class of boundary-element, dielectric continuum solvation models for molecular electrostatics. Although most often discussed in the context of quantum chemistry applications, PCMs hold much promise for classical electrostatics calculations of macromolecules in implicit solvent, as numerically-stable alternatives to finite-difference Poisson-Boltzmann solvers and more rigorous alternatives to generalized Born (GB) models. This chapter outlines the basic theory behind PCMs and provides an overview of several recent developments aimed at providing stable and efficient molecular dynamics simulations in implicit solvent, for quantum, classical, and mixed quantum/classical (QM/MM) descriptions of the solute. These developments include a smooth cavity discretization procedure that affords intrinsically smooth forces for energy-conserving molecular dynamics, and a linear-scaling PCM algorithm amenable to macromolecular solutes and QM/MM/PCM calculations. At a theoretical level, a formal connection between PCMs and GB models is established, leading to improvements in the latter, and the effects of ion exclusion are included in PCM calculations (for solvents with non-zero ionic strength) for the first time.