报告人：Prof Bo LI, University of California, San Diego

时间：2015-09-14

地点：数学学院二楼学术报告厅

报告摘要：The structure and dynamics of biomolecules such as DNA and proteins determine the functions of underlying biological systems. Modeling biomolecules is, however, extremely challenging due to their enormous complexity. Recent years have seen the initial success of variational implicit-solvent models (VISM) for biomolecules. Central in VISM is an effective free-energy functional of all possible solute-solvent interfaces, coupling together the solute surface energy,solute-solvent van der Waals interactions, and electrostatic contributions. Numerical relaxation by the level-set method of such a functional determines biomolecular equilibrium conformations and minimum free energies. Comparisons with experiments and molecular dynamics simulations demonstrate that the level-set VISM can capture the hydrophobic hydration, multiple dry and wet states, and many other important solvation properties. This talk begins with a description of the level-set VISM and continues to present new developments around the VISM. These include: (1) the coupling of solute molecular mechanical interactions in the VISM; (2) the effective dielectric boundary forces; and (3) the solvent fluid fluctuations. Mathematical theory and numerical methods are discussed, and applications are presented. This is joint work mainly with J. Andrew McCammon, Li-Tien Cheng, Joachim Dzubiella, Jianwei Che, Zhongming Wang, Shenggao Zhou, Zuojun Guo, and Hui Sun.