Monte Carlo Method for Calculating the Electrostatic Energy of a Molecule

The problem of computing the electrostatic energy of a large molecule is considered. It is reduced to solving the Poisson equation inside and the linear Poisson-Boltzmann equation in the exterior, coupled by boundary conditions. A Monte Carlo estimate for the potential point values, their derivatives, and the energy is constructed. The estimate is based on the walk on spheres and Green’s function first passage algorithms; the walk in subdomains technique; and finite-difference approximations of the boundary condition. Results of some illustrative calculations are presented.

• Type: Conference
• Year: 2003
• Where: ICCS
• Authors: Michael Mascagni, Nikolai A. Simonov
• Keywords: Boundary Condition, ICCS 2003, Linear Poisson-boltzmann Equation, Monte Carlo Estimate