In this dissertation, we mainly discuss the image approximation methods to the reaction field and their applications to electrostatic interactions in molecular dynamics simulations. The Poisson-Boltzman (PB) equation, a three-dimensional second or...
How to deal with the long-range electrostatic interactions theoretically and computationally has been well studied due to their importance in biological processes and time consuming summations in computer simulations. The main focus of our researc...