Novel Stochastic Methods in Biochemical Electrostatics

Name:    Prof. Michael Mascagni         
Address: Department of Computer Science and
         School of Computational Science
         Florida State University
         Tallahassee, FL  32306-4530  USA
Offices: 498 Dirac Science Library/172 Love Building
Phone:   +1.850.644.3290
FAX:     +1.850.644.0098
e-mail:  mascagni@fsu.edu

Title: Novel Stochastic Methods in Biochemical Electrostatics

Abstract:

We will present a Monte Carlo method for solving boundary value problems (BVPs) involving the Poisson-Boltzmann equation (PBE). Such BVPs arise in many situations where the calculation of electrostatic properties of solvated large molecules. The PBE is one of the implicit solvent models, and has accurately modeled electrostatics over a wide range of ionic solvent concentrations. With the new method we compare the algorithmic and computational properties of this algorithm to more commonly used, deterministic, techniques, and we present some computational results. This work is part of an ongoing collaboration with several Florida State University faculty members, students, and collaborator at the Russian Academy of Sciences and at the University of Toulon and Var.