Theoretical and Computational Chemistry
Harvard (NIH Fellow), Columbia (NSF Fellow), U. Arkansas Ph.D. (1965). Since 1985, I have spent much time at NIEHS, a NIH research lab in RTP, collaborating with groups there on cancer, HIV, Alzheimer's disease and general structural questions that can be approximately answered using theoretical methods
We focus on using theoretical techniques to model vitamin K-dependent (VKD) proteins. Our NIH funding is based on this. Blood coagulation broadly involves major disease states such as heart disease and hemophilia. What do we do? We use data from structural studies [x-ray, nmr, etc] to build complete structures of the essential coagulation proteins in their precursor and active forms.
The tools we use are molecular dynamics simulation of solvated models, quantum mechanics to determine appropriate molecular parameters for the force fields and homology modeling techniques to estimate 3D models from known structural data. While efforts until now have focused on individual VKD proteins, we hope to build complexes of proteins on model phospholipid surfaces so as to ultimately understand the rules for functionality and specficity in this critical system.
Other areas of interest: using theoretical techniques to build structures of sulfotransferases, cytochrome P450s, HIV-Reverse transcriptase and amyloid proteins; using mathematical and statistical techniques to analyze DNA microarray data, quantum effects in reactivity.
Darrel Stafford, Mac Monroe, Lalith Perera, Jian Liu, Shubin Liu, Sam Wilson, Tom Kunkel, Lee Bartolotti