Monte Carlo Methods for Calculating Some Physical Properties of Large Molecules

DOI10.1137/S1064827503422221zbMath1075.65003MaRDI QIDQ4652328

Nikolai A. Simonov, Michael Mascagni

Publication date: 25 February 2005

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/s1064827503422221

zbMATH Keywords

diffusion; Monte Carlo method; Laplace equation; random walk; reaction rate; electrostatic energy; finite-difference approximations; molecule; walk on spheres

Mathematics Subject Classification ID

65C05: Monte Carlo methods

92C45: Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.)

35J05: Laplace operator, Helmholtz equation (reduced wave equation), Poisson equation

65N06: Finite difference methods for boundary value problems involving PDEs

78A30: Electro- and magnetostatics

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