Summary: My research is focused on the study of time-dependent processes in liquids and solutions, an important goal being to understand them at the microscopic level. The basic tools are the techniques of modern nonequilibrium statistical mechanics, with a major emphasis in developing simple but accurate approximations that do not require extensive computations. The current work is directed at understanding the influence of the solvent (through equilibrium and nonequilibrium solvation) on the rates of electron transfer and of bond-breaking and bond-forming reactions in solution. An important objective is the development of accurate approximation methods for the study of the influence of the enviroment on complex photoreactive systems, such as dyads and triads comprising covalently bonded electron donors and acceptors designed to achieve fast charge transfer over large distances.

Summary: The main focus of my research is on the study of the fundamental mechanism of biomolecular folding and recognition, especially protein folding and protein-protein/protein-DNA interactions. Using modern statistical mechanics, molecular simulations and empirical information from protein database, energy landscapes of protein folding and recognition can be mapped. By further studying the detailed structure correlations of the landscape, the fundamental questions such as nucleations and nature of transition state ensemble can be answered for different proteins and biomolecular recognition complexes. The results of the study can be compared with the experiments. The energy landscape description of protein folding and recognition will also provide insight of new algorithms of structure prediction and drug design.

Summary: One area of current research in my group is the development of new algorithms and programs for accurate and efficient simulation of large biomolecular systems using state-of-the-art computers. I am a member of the development teams for the widely used AMBER and MOIL suites of programs for molecular mechanics calculations. Among the many features of the programs are energy minimization, molecular dynamics, and calculation of free energies. Currently, we are improving the performance of the programs on massively parallel computers, developing efficient genetic algorithms that include solvent effects, evaluating a variety of methods for the inclusion of long-range electrostatic interactions and development of techniques to enhance conformational sampling during simulations of biologically relevant molecules. The guys is good has some JACS and some PNAS too.