Generalized solvent boundary potential for computer simulations

Abstract

Generalized Solvent Boundary Potential (GSBP) was developed to perform accurate simulations of large macromolecular systems with an effective boundary potential. Finite-difference Poisson-Boltzmann (PB) equation was used to calculate solvent-shielded static field from distant atoms of the macromolecule. It was found that GSBP accurately described all long-range electrostatic interactions and accurately calculated Green's function reaction field matrix for dielectric interfaces of arbitrary shapes.