Computional Determination of Protein-Ligand Binding Specificity

Professor Wei Wang
Department of Chemistry and Biochemistry and
Center for Theoretical Biological Physics
UC San Diego


I will discuss the computional methods based on continuum solvent model to calculate binding affinity for protein-ligand systems. I will also show how such models can be combined with statistical learning methods to predict binding specificity of protein recognition. An application of these methods to understand drug resistance will exemplify its usefulness in drug development.