【摘 要】
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Ill discuss a number of topics that represent our efforts in developing reliable molecular models for describing chemical and physical processes in membrane proteins and biomembranes.This is an exciti
【机 构】
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1Department of Chemistry and Theoretical Chemistry Institute,University of Wisconsin-Madison,1101 Un
【出 处】
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2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
Ill discuss a number of topics that represent our efforts in developing reliable molecular models for describing chemical and physical processes in membrane proteins and biomembranes.This is an exciting yet challenging research area because of the multiple length and time scales that are present in the relevant problems.As an example of chemical processes in membrane proteins,Ill discuss the problem of proton pumping,several key mechanistic questions of interest and how sophisticated QM/MM simulations can help glean new insights.As an example of problems that feature very different scales,Ill discuss the development of coarse-grained (both particle and continuum) models that hold the promise of better understanding membrane deformations induced by amphiphiles,peptides and proteins,which are implicated in many fascinating membrane-mediate processes,such as mechanosensation,membrane translocation and membrane fusion.
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