TCBG Seminar

Role of Protein Dynamics in Ligand Binding: Modeling the Conformational Selection Process

Professor Jerome Baudry
Biological Sciences
University of Alabama - Huntsville
Huntsville, AL

Monday, April 19, 2021
3:00 pm (CT)
Zoom webinar recording


We are looking at the role of conformational selection, i.e.; protein dynamics, in early-stage drug discovery. Docking is a popular technique to predict which small molecules are likely to bind on a protein target. Usually, docking is done on a static protein experimental structure. In our lab, we use MD simulations of proteins to obtain an ensemble of protein conformations, and we show that some of these conformations are much more likely to interact with the protein ligands than the static experimental structure. We also look at the properties of these specific protein conformations, to work toward predicting in advance which protein conformations will be selected by the proteins’ ligands.

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