Cosolvent Molecular Dynamics: Mapping Protein Surfaces to Discover Allosteric Sites

Thursday, February 28, 2019 at 2-3pm ET 
Session 2 of the 2019 Drug Design and Delivery Symposium

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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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The Fine Print

ACS Webinars® does not endorse any products or services. The views expressed in this presentation are those of the presenters and do not necessarily reflect the views or policies of the American Chemical Society.

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Heather Carlson

Heather Carlson
University of Michigan

Rommie Amaro

Rommie Amaro
UC San Diego

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