Research & Development
focuses on the application of theory, computer models, and informatics to noncovalent
binding and molecular recognition. We are particularly interested in
developing software and data resources that will be of value in
understanding these phenomena and in designing molecules that bind to
specific targets. We also use isothermal titration calorimetry to measure host-guest binding thermodynamics, and use these data to test computational models of binding.
Research Areas (updated May 2014)
Calculation and characterization of changes in entropy and enthalpy in molecular recognition.
Preorganization and entropy-enthalpy compensation
Application of molecular dynamics and liquid state theory to the structure and thermodynamics of water in protein binding sites, and its role in molecular recognition.
Calculation of binding free energies: double decoupling, attach-pull-release, etc
Computational analysis of mechanical stress at the molecule level
Host-guest and supramolecular systems
Synthetic polymer-peptide conjugates
Force field development
Protein kinases, especially protein kinase A
Computer-aided drug-design in collaboration with experimental groups
BindingDB: a publicly accessible database of measured protein-small molecule affinities