Monte Carlo methods for calculating some physical properties of large molecules

In this paper we describe Monte Carlo methods for solving some boundary-value problems for elliptic partial differential equations arising in the computation of physical properties of large molecules. The constructed algorithms are based on walk on spheres, Green's function first passage, walk in subdomains techniques, and finite-difference approximations of the boundary condition. The methods are applied to calculating the diffusion-limited reaction rate, the electrostatic energy of a molecule, and point values of an electrostatic field.