Abstract
The problem of computing the electrostatic energy of a large molecule is considered. It is reduced to solving the Poisson equation inside and the linear Poisson-Boltzmann equation in the exterior, coupled by boundary conditions. A Monte Carlo estimate for the potential point values, their derivatives, and the energy is constructed. The estimate is based on the walk on spheres and Green’s function first passage algorithms; the walk in subdomains technique; and finite-difference approximations of the boundary condition. Results of some illustrative calculations are presented.
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Mascagni, M., Simonov, N.A. (2003). Monte Carlo Method for Calculating the Electrostatic Energy of a Molecule. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Dongarra, J.J., Zomaya, A.Y., Gorbachev, Y.E. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2657. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44860-8_7
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DOI: https://doi.org/10.1007/3-540-44860-8_7
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