报告人：匡志峰教授

Soft Matter Materials Branch, Materials & Manufacturing Directorate Air Force Research Laboratory, Wright-Patterson AFB, OH UES, Inc. Dayton, OH

题目：Multiscale Modeling & Simulation of Protein Adsorption on Surfaces

时间：2018年6月27日下午15:00

地点：海韵数理楼661

摘要：Understanding the mechanisms of protein adsorption on solid surfaces is an essential step towards optimal design of biocompatible implanted materials and devices for medical applications, and antifouling materials for industrial applications. Using peptide adsorption on a gold surface as a model system, multiscale modeling and simulation approaches including quantum mechanical calculations, all-atom molecular dynamics simulations, and continuum methods, are employed to predict protein binding affinity, adsorption-induced structure change, and adsorption kinetics. First, the potential of mean force along the peptide-surface distance is calculated using the adaptive biasing force method. Second, the free energy of peptide adsorption is calculated by evaluating the ratio of the average probability density of the peptide in adsorbed to dissolved states. Third, the secondary structures of the adsorbed and dissolved peptide are calculated using the matrix method. Finally, the position-dependent diffusion coefficients are calculated by the forward-backward steered molecular dynamics simulation and used in solving the diffusion equation. Together, these computational techniques and results contribute important insights into the basic understanding of protein adsorption mechanisms on abiotic surfaces.

报告人简介：2006-  Government Contractor at US Air Force Research Laboratory, Biotech Group,Soft Matter Materials Branch (RXAS), Wright-Patterson AFB, OH; Research Scientist at UES. Inc, and UTC

Duty: Multiscale modeling of biotic-abiotic interactions for optimal design of biosensors

Funding:▪ Computational Studies of Bio-Inorganic Interactions (FA8650-09-D-5037)▪ Computational Modeling of Peptide-Substrate Interactions for Detection of Chemical Agents (FA8650-07-D-5800–0097)▪ Computational Modeling of Peptide-Substrate Interactions for Detection of Chemical Agents (FA8650-07-D-5800–0021)▪ Computational Modeling of Sensing Materials for the Detection of Explosives (3162-700-41)▪ Flexible Membranes Exploiting Selective Active Transport: Flexible Membranes for Active Transport (Army-DAAD19-02-1-0227)1990-1998 Associate Researcher, China Institute of Atomic Energy, Beijing积—微分型数理方程中的泛函分析方法, 国家自然科学基金负责人(编号：19671090)迁移方程中的泛函分析方法, 核工业科学基金负责人(编号： H7196A0104)

EDUCATION :2002-2006 Research Fellow in Biochemistry, University of Cincinnati, USA

Duty: Multiscale modeling of chloride channels

2001-2002 Research Fellow in Biophysics, Rush Medical Center at Chicago, USA

Duty: Molecular dynamics simulation of electrolyte

2001 Ph.D. in Physics, Chalmers University of Technology, Sweden

Thesis topic: Stochastic kinetics in accelerator-driven nuclear reactor systems

1990 M.S. in Applied Mathematics, Xi’an Jiaotong University, China

1987 B.S. in Mathematics, Nanchang University, China

联系人：张文教授

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