Molecular Conformation, Comparison and Interaction

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Dr. Michael L. Connolly is jointly supported by a grant from the Theoretical and Computational Chemistry Program of the Chemistry Division, and the Division of Instrumentation and Resources in the Biological Behavorial and Social Sciences Directorate. Dr. Connolly will develop computer algorithms to provide a visual comparison of protein conformations which take into account the topology as well as the geometry of the protein conformations. Dr. Connolly has developed a new technique which maximizes the overlap of chemical volume to identify structures in several molecules with similar shapes. Dr. Connolly will also develop an automatic algorithm for identifying protein binding pockets and for docking small molecules, such as drugs and hormones, into them.