Academy of Mathematics and Systems Science, CAS
Colloquia & Seminars

Speaker:	Prof. Dexuan Xie, Department of Mathematical Sciences, University of Wisconsin-Milwaukee
Inviter:	卢本卓
Title:	Recent Advances in Calculation of Biomolecular Electrostatics
Time & Venue:	2018.12.19 10:00-11:00 N602
Abstract:	Calculation of electrostatics for biomolecules such as proteins in an ionic solvent is a fundamental task in computational biology, biochemistry, and biophysics. The Poisson-Boltzmann equation (PBE) is one commonly used dielectric continuum model for such a task. It has been applied to protein study, rational drug design, and many other bioengineering applications. To reflect polarization correlation among water molecules and ionic size effects, we recently developed new variants of PBE, called the size modified PBE (SMPBE), nonlocal modified PBE (NMPBE), and nonlocal Poisson-Fermi (NPF) models, along with their fast finite element algorithms and software packages. In this talk, I will report these recent advances. I will also introduce our new SMPBS (Size Modified Poisson-Boltzmann Solvers) web server (smpbs.math.uwm.edu), which was published on the Journal of Computational Chemistry last year. SMPBS will be demonstrated as a useful tool for computing the electrostatic solvation free energy of a protein in an ionic solvent. Our research projects were partially supported by the National Science Foundation, USA, through grants DMS-0921004 and DMS-1226259.