Computational predictions of binding affinities

COMP 185

David L Mobley, dmobley@gmail.com, Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, LA 70148
My work focuses on improving methods for computational prediction of thermodynamic properties such as protein-ligand binding affinities and small molecule solubilities and solvation free energies. I will discuss my recent work improving methods for estimating binding free energies, and some recent prospective tests of these methods. I focus partly on insights gained from these studies and methodological innovations already made, and point towards where new innovations are still needed. A particular focus is on predicting absolute binding free energies in lysozyme model cavities and subsequent experimental tests, as well as similar predictions and tests of relative binding free energies. Insights resulting from this work can guide further algorithmic enhancements making these methods more practical to apply in a drug discovery context.
 

Hewlett-Packard Scholar Awards
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009