Институт вычислительной математики и математической геофизики СОРАН




Abstracts


Computing Salt Dependence for Electrostatic Properties of Biomolecules in Solvent by the Monte Carlo Method

Simonov N.A., Fenley M.O.

ICM&MG SB RAS (Novosibirsk,
Russia),
IMB FSU (Tallahassee,
FL,
USA)

We consider the problem of quantitative description of solvated salt influence on electrostatic properties of biomolecules. In the framework of an implicit solvent model, this complicated problem can be reduced to finding the functional dependence on salt concentration of the electrostatic potential as a solution to the Poisson-Boltzmann equation. In the case of a neutral monovalent salt solution this is equivalent to computing the dependence on the Debye-Huckel parameter. To solve the problem in the linerized case, we propose to use the walk-on-spheres Monte Carlo algorithm, in combination with the walk-in-subdomains approach for simulating Brownian motion exit points, randomized mean-value formula for treating boundary conditions, and weight estimates for simultaneous computation of the results for a series of salt concentration values.


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