My research interest is in the application of computer modeling to drug design, protein structure-function relationships, and drug-receptor interactions. Molecular mechanics, molecular dynamics, and electronic structure calculations can provide insight into events at the molecular level which are not easily studied experimentally. Current problems of interest include:
- Application of computer-adided drug design methodology to the discovery of new anti-viral drugs. A particular interest is inhibition of the HIV protease enzyme, in collaboration with Prof. Arun Ghosh, Purdue University.
- Mechanisms of sweet and bitter taste transduction. Interactions between sweet and bitter taste. Inhibition of bitter taste.
- Modeling a potassium channel, in collaboration with Prof. Henry Sackin.
- Modeling a mitochondrial citrate transport protein, in collaboration with Prof. Ron Kaplan. I have used PyMOL and LSQMAN to prepare a brief animated movie of citrate passing through this transporter.