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Boundary Integral Method for the Electrostatics in Biomolecule Simulations

Speaker

Zecheng Gan, Department of Mathematics, University of Michigan, Ann Arbor

Time

2017.07.11 14:00-15:00

Venue

601 Pao Yue-Kong Library

Abstract

Solving the Poisson/Poisson-Boltzmann (PB) equation with varying coefficients has been a bottleneck for simulating proteins within the framework of implicit solvent model due to the dielectric inhomogeneity. In this talk, we will present our recent work on a numerical Boundary Integral Equation (BIE) method for calculations of electrostatic fields in systems consisting multiple proteins in solvent. The BIE is further coupled with treecode for fast kernel summation, and is applicable to arbitrary shaped dielectric interface. Numerical results about the accuracy and efficiency will be discussed, we also show interesting phenomenon that the induced charge on the dielectric interfaces can significantly change the interaction energy of solvated proteins.