Continuum Modeling of Electrostatics and Diffusion Processes of Biomolecular Systems
主 题: Continuum Modeling of Electrostatics and Diffusion Processes of Biomolecular Systems
报告人: 卢本卓 教授 (中国科学院计算数学研究所)
时 间: 2009-03-17 下午 4:00 - 5:00
地 点: 理科一号楼 1303
The continuum model is a coarse description (and thus computationally preferable) of the discrete atomistic model in molecular dynamics simulations of biomolecular systems. This talk will describe our recent work on continuum models and numerical approaches to treat biomolecular electrostatic interactions and diffusion-reaction processes. Specifically, boundary element/finite element methods are developed and used to
solve the Poisson-Boltzmann equation, Poisson-Nernst-Planck
equations, and their modified forms. The methods are able to handle
real molecular geometries, large-sized macromolecules, coupled
electro-diffusion process, and time-dependent case. Applications
and some predictions of biophysical effects are shown and discussed.
