Bridging timescales to predict protein-ligand binding kinetics
11:55 - 12:30
Rebecca C. Wade1,21Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany 2Zentrum für Molekulare Biologie (ZMBH), DKFZ-ZMBH Alliance and Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Germany
The rates at which molecules associate and dissociate are important determinants of biological function. Growing evidence that the efficacy of a drug can be correlated to target binding kinetics has led to the development of many new methods for computing rate constants for receptor-ligand binding processes [1,2], see also kbbox.h-its.org. These methods aim at overcoming the gap of many orders of magnitude between the times accessible to conventional molecular dynamics simulations and the much slower drug-target binding kinetics. Here, I will describe our recent studies to develop computationally efficient methods to estimate protein-ligand binding kinetic parameters [3-8].
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