Recent Advances in Nonlocal Dielectric Continuum Models for Predicting Protein and Ion Channel Electrostatics

Dr. Dexuan Xie
Professor
University of Wisconsin-Milwaukee

The calculation of electrostatics for proteins and ion channels is a fundamental challenge in structural biology, computational biochemistry, biophysics, and mathematical biology. Traditional dielectric continuum models, such as the Poisson–Boltzmann equation and its variants, are widely used for this calculation. However, their prediction accuracy often deteriorates near highly charged biomolecular surfaces because they neglect the polarization correlations of water molecules. To address these limitations, a nonlocal dielectric continuum modeling approach was introduced roughly four decades ago. Over the past decade, this approach has seen substantial theoretical and computational advances, largely driven by our group’s work under support from the National Science Foundation.

In this seminar, I will present our nonlocal dielectric theory and report our recent progress in developing nonlocal dielectric continuum models and finite element solvers for proteins and ion channels. I will also compare the predictions of our novel nonlocal models with those of the traditional local models and present numerical results demonstrating the efficiency of our solvers and the high performance of our software package. This work is a collaboration with my students, Liam Jemison and Matthew Stahl. It has been partially supported by the National Science Foundation under award DMS-2153376 and by the Simons Foundation under research award 711776.