A Modified Nonlocal Continuum Electrostatic Model for Protein in Water and Its Analytical Solutions for Ionic Born Models  

作　　者：Dexuan Xie Hans W.Volkmer 

机构地区：[1]Department of Mathematical Sciences,University of Wisconsin-Milwaukee,Milwaukee,Wisconsin 53201-0413,USA

出　　处：《Communications in Computational Physics》2013年第1期174-194,共21页计算物理通讯（英文）

基　　金：partially supported by the National Science Foundation,USA,through grant DMS-0921004.

摘　　要：A nonlocal continuum electrostatic model,defined as integro-differential equations,can significantly improve the classic Poisson dielectric model,but is too costly to be applied to large protein simulations.To sharply reduce the model’s complexity,a modified nonlocal continuum electrostatic model is presented in this paper for a protein immersed in water solvent,and then transformed equivalently as a system of partial differential equations.By using this new differential equation system,analytical solutions are derived for three different nonlocal ionic Born models,where a monoatomic ion is treated as a dielectric continuum ball with point charge either in the center or uniformly distributed on the surface of the ball.These solutions are analytically verified to satisfy the original integro-differential equations,thereby,validating the new differential equation system.

关 键 词：Nonlocal continuum electrostatic models Poisson dielectric equations protein-water interface problem nonlocal ionic Born models 

分 类 号：O17[理学—数学]