Abstract: The continuum model is being used by a growing number of researchers to simulate multiscale processes within biological systems. The Poisson-Nernst-Planck equation is used to model fully-continuum diffusion-reaction processes, and appears to be a framework to study even more general molecular solvation effects. We'll discuss our recent developments in PNP methodologies, including the finite element solution, mesh generation, regularization of the Poisson-Boltzmann equation, and PNP model extensions. Some math issues are raised as well. The work is applied to simple model systems and the neurotransmitter consumption by an enzyme in the synapse. The intricate interplay of electrostatics, diffusion, ionic/molecular sizes, and other possible properties is shown in observations of the calculated reaction rate coefficients and ionic density profiles.

报告人简历：

2008.10 - 现在，百人计划，副研究员，中国科学院计算数学研究所

2006 - 2008, 研究人员，美国霍华德修斯医学研究所(Howard Hughes Medical Institute)

2003 - 2006, 博士后，加州大学圣地亚哥分校化学与生物化学系

1997 - 2002, 博士毕业，生化与分子生物，中国科技大学

主要工作：

从事计算生物/化学中的连续模型方法的研究以及生物体系的分子动力学模拟研究。在生物分子体系的Poisson-Boltzmann静电计算方面发展了边界元/有限元数值方法及应用程序。另外，建立了电扩散耦合过程的计算模型和框架，用于预测复杂生物分子-溶液体系的物理化学性质。