Kim Sharp, University of Pennsylvania, Philadelphia, PA
The problem of calculating the binding affinity between protein and ligand is one of statistical thermodynamics. A brief review of different methods shows that even empirical and knowledge based methods must encode sufficient statistical thermodynamics to be useful. Recent progress on an explicit statistical thermodynamic procedure to calculate binding free energies based on the Bjerrum equation will be described, along with applications, current limitations, and prospects for improvement.
Back to Computers in Chemistry �Transforming Drug Discovery and Development
Back to The Middle Atlantic Regional Meeting (May 16 - 18, 2007)