Cosolvent Molecular Dynamics: Mapping Protein Surfaces to Discover Allosteric Sites
Cosolvent molecular dynamics (MD) simulations use small organic probe molecules to sample along a protein surface and identify binding "hotspots." The technique holds the promise of identifying previously unknown allosteric sites on proteins with interesting biomedical applications.
Join Heather Carlson, Professor of Medicinal Chemistry, Biophysics, and Chemistry at the University of Michigan for this free interactive broadcast as she discusses the benefits and challenges of this approach as well as how structure-based drug discovery could use these regulatory sites to develop new routes to treating many diseases.
What You Will Learn
- How cosolvent MD simulations are slightly different than traditional MD simulations
- How cosolvent behavior can be used to identify both competitive and allosteric binding sites
- How current efforts are focused on quantifying the behavior of the cosolvents to estimate binding affinities and site druggability
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