Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum.

ABSTRACT: The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic component of the solvation free energy for a solute with arbitrary charge distribution. Unlike GB, which is limited to monopoles, our generalized Kirkwood (GK) model can treat solute electrostatics represented by any combination of permanent and induced atomic multipole moments of arbitrary degree. Here we apply the GK model to the newly developed Atomic Multipole Optimized Energetics for Biomolecul

SUBMITTER: Schnieders MJ 

PROVIDER: S-EPMC4767294 | biostudies-literature | 2007 Nov

REPOSITORIES: biostudies-literature