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...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.展开更多
基金partially supported by the National Science Foundation,USA,through grant DMS-0921004.
文摘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.
