預告:盧本卓: Continuum modeling of molecular solvation and ion transport in channels

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2019-05-06 來源:數學與統計學院

報告承辦單位:數學與統計學院

報告內容: Continuum modeling of molecular solvation and ion transport in channels

報告人姓名: 盧本卓

報告人所在單位: 中國科學院數學與系統科學研究院

報告人職稱/職務及學術頭銜:教授/博導

報告時間: 201957日下午16:00—17:00

報告地點: 理科樓A419

報告人簡介: 盧本卓教授,博導,2002年獲中國科技大學博士學位,2003-2008年先后在美國加州大學圣地亞哥分校及霍華德休斯醫學研究所進行訪問研究,現為中科院計算數學與科學工程研究所研究員,中國科學院“百人計劃”入選者。盧教授擔任Commun. Comput. Phys,Comput. Math. Biophysics,數值計算與計算機應用等國際SCI雜志編委/顧問,中國仿真學會集成微系統建模與仿真專委會副主任委員。盧教授主要從事生物分子的模擬與計算,研究方向主要包括數值方法和應用軟件開發,云計算,生物體系的分子動力學模擬,分子表面網格/立體網格的產生等。主持完成國家自然科學重大研究計劃和面上項目多項,發表SCI論文近百篇,Google Scholar總引用次數超過2000次。

報告摘要: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.). 

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