Not Accepting Doctoral Students
Theoretical and Computational Chemistry
Harvard (NIH Fellow 1966-7), Columbia (NSF Fellow 1965-6), U. Arkansas Ph.D. (1965). Since 1985, I have spent much time at NIEHS, a NIH research lab in RTP.
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. 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 protein complexes on bilayers and quantum effects in reactivity.
See Google Scholar for significant papers
Darrel Stafford, Mac Monroe, Lalith Perera, Shubin Liu, Sam Wilson and Bill Beard, Tom Kunkel and Kasia Bebenek, Lee Bartolotti, Denny Elking, Masa Negishi and his group, Lars Pedersen and especially Res. Associates Chang Jun Lee and Sangwook Wu.