Classical Polarization and the Structure and Spectroscopy of Aqueous and Protein+Ligand Systems

Trustees Of Boston University, Boston

Investigators

Abstract

Professor Thomas Keyes of Boston University is supported by an award from the Theoretical and Computational Chemistry program to develop and exploit the idea that, with a careful treatment of polarization, straightforward classical methods can replace difficult quantum calculations in describing the properties of water, the binding of ligands to proteins, protein folding, protein association, and the related spectroscopy. The calculations are facilitated by application of the powerful "statistical temperature molecular dynamics" computer simulation algorithm developed in the Keyes group. Water bound to biological molecules influences physiological activity, and water in extra-terrestrial environments is essential for life. Understanding ligand-protein and protein-protein interactions is a key to efficient drug design. Thus the impact of the project ranges from astronomy to the biotech industry. Close collaborations with spectroscopists ensure that the new methods have maximum utilization for extracting molecular information from experimental measurements.