Department of Mathematics and Statistics, UNC at Charlotte
报告题目：Order N hybrid image-charge solvation models for electrostatic interactions in biomolecular simulations
Abstract: In this talk, I will discuss the order N explicit/implicit solvation model, termed the image-charge solvation model (ICSM), to treat electrostatic interactions in computer simulations of biomolecules. The hybrid model contains a central spherical cavity in which a solute and some solvent are treated explicitly, thus removing the continuum approximation near the solute. The cavity is surrounded by a dielectric continuum that generates reaction fields acting on the explicit part. The electrostatic potential experienced by the solute is thus devoid of periodicity artifacts. The reaction fields are computed efficiently using the method of images and the fast multipole method. The model was tested in simulations of liquid water and ions solvated in water, and the numerical results have shown that it can faithfully reproduce many known properties of the simulated biological systems. In addition, the model has been integrated into the TINKER molecular modeling package, and preliminary benchmarks have shown that the ICSM outperforms the Particle-Mesh-Ewald (PME) method for large systems with more than 30,000 particles. Extension of the ICSM to prolate spheroidal and triaxial ellipsoidal cavities, designed to better accommodate non-spherical solutes, will also be discussed.