Институт вычислительной математики
и математической геофизики

The International Conference on Computational Mathematics


Statistic modeling and Monte Carlo methods

Random walk algorithms for estimating electrostatic properties of large molecules

Simonov N.A., Mascagni M.

ICM&MG SB RAS (Novosibirsk)

Electrostatics plays a fundamental role in intermolecular interactions and to a large extent determines molecular properties in biochemical applications. We consider the problem of computing the electrostatic energy, potential and forces for a large bio-molecule in dielectric solvent. In this case, the problem is reduced to solving the Poisson equation inside and the Poisson-Boltzmann equation in the exterior, coupled by some boundary conditions. Monte Carlo estimates based on the random walk on spheres and the walk in subdomains technique is constructed. Results of some illustrative calculations are presented.

Note. Abstracts are published in author's edition

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