New Nonlocal Continuum Electrostatic Models for Protein in Water and Ionic Solvents

A nonlocal continuum electrostatic model can significantly improve the accuracy of the classic Poisson dielectric model in the calculation of electrostatics, but is very expensive to be solved numerically. In the this talk, one commonly-used nonlocal continuum dielectric model of water will be first discussed to introduce the ideas of nonlocal electrostatic approach and show how to reduce its complexity by using solution decomposition techniques. In particular, a fast finite element solver will be presented such that this nonlocal dielectric model can be solved in an amount of computation that merely doubles that of solving a classic Poisson dielectric model. Furthermore, a nonlocal ionic Born model will be discussed to demonstrate that a nonlocal continuum electrostatic model is a much better predictor of the solvation free energy than the classic Poisson dielectric model. Finally, two new nonlocal continuum electrostatic models that we developed recently for protein in pure water and ionic solvent will be reported, along with their fast numerical solvers.

This project is a joined work with Prof. L. Ridgway Scott at the University of Chicago.