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Keck Seminar: Protein Recognition & Selection through Conformational & Mutually Induced Fit
Margaret Cheung, PhD, Associate Professor of Physics, University of Houston
date:4:00PM   US Central (GMT −0500)
Friday, September 20, 2013
location:BRC Auditorium, BioScience Research Collaborative Building, Rice University
sponsor:Gulf Coast Consortia

Protein-protein interactions drive most every biological process but in many instances the domains mediating recognition are disordered. How specificity in binding is attained in the absence of defined structure contrasts with well-established experimental and theoretical work describing ligand binding to protein. The signaling protein calmodulin presents a unique opportunity to investigate mechanisms for target recognition given that it interacts with several hundred different targets. By advancing coarse- grained computer simulations and experimental techniques, novel mechanistic insights were gained in defining the pathways leading to recognition and for how target selectivity can be achieved at the molecular level. A model requiring mutually induced conformational changes in both calmodulin and target proteins was necessary and broadly informs how proteins can achieve both high affinity and high specificity.

Dr. Cheung's Research:
The focus of the Cheung's group is to discover interesting macromolecular dynamics under cell-like conditions by applying molecular simulation methods. Cellular milieu is a crowded and concentrated environment that impacts the behavior of macromolecules. It can affect the rate of protein folding, protein association, and even the overall conformational changes that cannot be probed in dilute solutions. It is an important problem but a quantitative understanding is still elusive.

We use a combined approach of coarse-grained molecular simulation, all-atomistic molecular simulation, and bioinformatic data-mining to investigate the structural behavior and statistical properties of large biomolecules in cellular milieu. To tackle macromolecular dynamics across multiple orders of magnitude in both space and time, we develop a state-of-the-art multi-scale molecular simulation approach that integrates varying grains of models as well as utilize high-performance computing resources to simulate very large systems efficiently. Our group has been working closely with experimentalists who are interested in extending their study of proteins under in vivo conditions. Our joint effort to investigate the relationship of structure-function-environment of a large biomolecule has resulted in a dramatically improved understanding of the statistical properties of a protein in a cell that may be important to biological functions.

more info:Gulf Coast Consortia
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