报告承办单位:数学与统计学院

报告内容: Continuum modeling of molecular solvation and ion transport in channels

报告人姓名: 卢本卓

报告人所在单位: 中国科学院数学与系统科学研究院

报告人职称/职务及学术头衔:教授/博导

报告时间: 2019年5月7日下午16:00—17:00

报告地点: 理科楼A419

报告人简介: 卢本卓教授，博导，2002年获中国科技大学博士学位，2003-2008年先后在美国加州大学圣地亚哥分校及霍华德休斯医学研究所进行访问研究，现为中科院计算数学与科学工程研究所研究员，中国科学院“百人计划”入选者。卢教授担任Commun. Comput. Phys，Comput. Math. Biophysics，数值计算与计算机应用等国际SCI杂志编委/顾问，中国仿真学会集成微系统建模与仿真专委会副主任委员。卢教授主要从事生物分子的模拟与计算，研究方向主要包括数值方法和应用软件开发，云计算，生物体系的分子动力学模拟，分子表面网格／立体网格的产生等。主持完成国家自然科学重大研究计划和面上项目多项，发表SCI论文近百篇，Google Scholar总引用次数超过2000次。

报告摘要：Continuum models are commonly used to combine with molecular model in order to bridge different scales and to take into account the average influence of solvent environment on molecular processes. I’ll talk about our recent advances in developing continuum models, numerical algorithms and software for simulating variety of phenomena involving electrostatics and diffusion processes at molecular and nano-scales. Macromolecular electrostatics and ion transport in ion channel/nanopores are our focused interests. The governing equations of these phenomena are the Poisson-Boltzmann/Poisson-Nernst-Planck equations and their improved forms. We have developed a set of computational methods and software tool chain in this field, including finite element/boundary element simulation packages, molecular meshing tools, visualization software and web-based service (under way). Case studies are applied to calculate such as macromolecular electrostatics, current-voltage curve of ion channels (physiological property) and nanopores (potentially used in gen sequencing, electric nano-devices et al.).