DEVELOPING A NOVEL PHARMACOPHORE AND INVESTIGATING PROTEIN-PROTEIN INTERACTIONS

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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. The goals of my research are to investigate the structure and function of relevant biological enzymes and to further the understanding of molecular recognition, both in terms of protein-ligand and protein-protein interactions. The results from the fundamental science investigations are being used to develop new pharmacophore models that account for a large degree of receptor flexibility, and to understand and predict protein-protein association, in terms of end-point free energy models, as well as more rigorous computational approaches. These goals will be accomplished through the use of a variety of state-of-the-art computational and theoretical methodologies, including: massively parallel traditional and steered molecular dynamics, bioinformatics, dynamic pharmacophore models, and MM-PBSA. Two important goals of my research are to improve already existing technologies, as well as to develop new methodologies in order to address these questions. Experimental collaborators have been identified within each project, and the opportunity to collaborate with established leaders will help ensure biological relevance and timely completion of the studies.