Research

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.
• 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.
• Application of a genetic algorithm to the construction of models of receptor binding sites. Such models are useful in designing new drug molecules to activate or block the receptors.

Acknowledgments

My research has been generously supported in recent years by:

• National Institutes of Health grant R01 GM53386
• National Institutes of Health grant R01 GM54642
• National Institutes of Health grant R01 CA55414