Poisson-Boltzmann Implicit Solvation Models

Abstract

Electrostatics plays a crucial role in determining the structures and functions of biomolecules. Implicit solvent models based on the Poisson-Boltzmann (PB) theory have enjoyed numerous successes in a variety of biological applications associated with electrostatics, especially in efficient calculations of solvation free energy and binding free energy. Efforts in adopting numerical PB methods for the more demanding dynamic simulations are also actively underway as more accurate numerical solvers and more powerful computers become available. Successful applications of these models certainly require a carefully parameterized force field that may still fail in challenging applications. There are also intrinsic limitations with implicit solvent models, which can also be resolved by explicit or semi-explicit representation of solvent molecules. © 2012 Elsevier B.V.