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INTERDISCIPLINARY PHYSICS
SATE
December 2nd 2016, 1400 Biomedical Physical Sciences, 11:30 a.m.
Exploring Free Energy and Fitness Landscapes of Proteins for Molecular Recognition, Binding, and Allostery
Ronald M. Levy
Center for Biophysics and Computational Biology and Department of Chemistry, Temple University
My talk will review work in my lab over the last several years concerning the construction and analysis of free energy and fitness landscapes for protein-ligand binding and allosteric conformational transitions. Approaches based on molecular dynamics free energy
simulations as well as those based on the construction of Potts models of sequence co-variation will be described. I will review some of the technical challenges involved in the construction of free energy landscapes and the development of computational tools
to overcome these challenges, including stochastic methods for solving the WHAM equations. I will also describe some very recent work underway on the role of interfacial water in molecular recognition. Examples will be chosen from: host-guest model systems,
HIV-1 proteins, and Kinase family proteins.
Michigan State University
Dept. Physics and Astronomy
Shawna Prater
3261BPS, 567 Wilson Road
East Lansing, MI 48824-6405
fax 517.432.8802