学术报告(匡志峰 7.17)

Multiscale Modeling & Simulation of Protein Adsorption on Su

发布人:高级管理员 发布日期:2018-07-17
主题
Multiscale Modeling & Simulation of Protein Adsorption on Su
活动时间
-
活动地址
新数学楼415报告厅
主讲人
匡志峰

题目:Multiscale Modeling & Simulation of Protein Adsorption on Surfaces

主讲人:匡志峰 研究员(辛辛那提大学生物化学研究所

时间:2018.07.17下午4:30-5:30

地点:新数学楼415报告厅

 

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.

 

数学学院

2018620