MODELING ENZYME STRUCTURE AND FUNCTION

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. My current research and future research plans revolve around advancing computational methods and applying them to better understand two key subjects in computational structural biology; the source of rate accelerations in enzymatic reactions and the prediction of protein structure from its primary sequence. Advances in theory and computer simulations; particularly through the use of hybrid Quantum/Classical potential energy functions, are providing new insights into the many sources of enzyme catalysis (Science, 2003, 303:186-195). Advances in information theory, knowledge-based energy functions and refinement methods are providing the basis to construct advanced tools for protein structure prediction (Science, 2001, 294:93-96). Yet there is still a critical need in the biomedical research community to make these methods more accurate and more generally applicable. Improving these methods will have great relevance to structure-function relationships and the development of new strategies for the prevention and treatment of disease.