Molecular simulations of protein binding and switching

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Physical Chemistry Seminar Series

Lillian Chong, PhD - University of Pittsburgh

A major challenge in the field of biomolecular simulations is to access the long-timescale dynamics of biologically relevant protein motions such as the relative motions of protein domains and allosteric transitions. My group uses a variety of approaches for providing detailed views of such motions that might aid the design of molecular sensors or therapeutics. In this talk, I will present recent applications to the simulation of large-scale conformational changes in bi-functional, two-domain protein switches, molecular association kinetics, and how nature might correct for “mistakes” in binding geometry for a model protein-peptide complex.


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    Colly Mitchell
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    Fletcher Moore
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