Molecular modeling in our lab

Our interests are in physical basis of molecular recognition and its role in the function of biomolecules.

Water and co-solvents are essential to this, mediating both the long- and short-range interactions of molecules. To improve the predictions of the structure and thermodynamics of water and co-solvents in computer simulations, we develop the 3D reference interaction site model (3D-RISM) theory of molecular solvation as part of the AmberTools molecular modeling suite.

As part of AmberTools, 3D-RISM can be used to predict physical properties of proteins, DNA, and small molecules and enhance computer-aided drug design.