Институт вычислительной математики и математической геофизики СОРАН

Abstracts

Statistical simulation and Monte Carlo method

The problem of computing electrostatic properties for a macromolecule in solution is considered within the framework of the implicit model both of solvent and salts dissolved. In such setting, the problem requires finding the electrostatic potential in the whole three-dimensional space. This means solving different elliptic equations coupled by the continuity boundary conditions. To solve the problem, we use the random walk-on-spheres algorithm combined with the walk in subdomains for simulating Brownian motion exit points on the boundary. Boundary conditions are taken into account using an approximate randomization of the spherical mean-value integral formula. In this paper, we propose new and more accurate algorithm of randomization. Using this algorithm leads to the need of simulating branching (with small probability) Markov chain and provides a possibility to substantially improve the efficiency of the computational method.

Note. Abstracts are published in author's edition

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