理学院数理讲坛（2012年第三十五讲）
报告题目：Variational Implicit Solvation of Biomolecules
报 告 人：李波教授，美国加州圣地亚哥大学数学系
报告时间：2012年9月24日（周一）上午10:15
报告地点：龙赛理科楼北楼311
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), implemented by the level-set method, 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. The level-set relaxation of such a functional determines numerically 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, dry-wet fluctuation, and many other important solvation properties. This talk begins with a review 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; (3) continuum electrostatics
with nonuniform ionic sizes; and (4) the solvent fluid fluctuations. Mathematical theory and numerical methods are discussed, and
applications are presented. This is joint work with J. Andrew McCammon, Li-Tien Cheng, Joachim Dzubiella, Jianwei Che, Zhongming
Wang, and many others.
欢迎各位老师和研究生参加！