|Date: Friday, March 25, 2022
Location: Virtual (3:00 PM to 4:00 PM)
Title: Nonlocal dielectric continuum modeling and fast solvers for protein electrostatics
Abstract: Calculation of electrostatics for a protein in a solution of multiple ionic species is a fundamental task in the fields of structural biology, computational biochemistry, biophysics, and mathematical biology. The Poisson-Boltzmann equation (PBE) is one commonly used dielectric continuum model for such a calculation. However, it may not work properly near a highly charged biomolecular surface due to ignoring any polarization correlation among water molecules and any ionic size effect. To account for polarization correlation of water molecules, the nonlocal dielectric continuum modeling approach was proposed about 40 years ago and has been greatly improved in the last decade, in part due to our work. In this talk, I will present our nonlocal dielectric theory and then introduce a nonlocal PBE model, along with its fast finite element solvers. Moreover, I will discuss the close relationships between a nonlocal dielectric model and a Poisson-Fermi model developed in the last twenty years to account for near and far field correlations and ion size effects. This study has led to our nonlocal Poisson-Fermi double-layer model for a solution of multiple ionic species with distinct ion sizes. I will report numerical results produced from this double-layer model to demonstrate the necessity of considering nonuniform ion sizes for a dielectric continuum model.
Speaker: Dexuan Xie
Institution: University of Wisconsin-Milwaukee
Event Organizer: Robert Krasny firstname.lastname@example.org