Molecular Conformation, Comparison and Interaction

Michael L. Connolly博士是由化学学部的理论和计算化学项目以及生物行为和社会科学理事会的仪器和资源部门共同资助的。康诺利博士将开发计算机算法，以提供蛋白质构象的视觉比较，考虑到蛋白质构象的拓扑结构和几何形状。康诺利博士开发了一种新技术，可以最大限度地利用化学体积的重叠来识别几个形状相似的分子的结构。康诺利博士还将开发一种自动算法，用于识别蛋白质结合口袋，并将药物和激素等小分子对接到这些口袋中。

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.