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(“isoscaling”) in the nuclear species produced in statistical dis- integration.

Group members presented talks at ACS and APS meetings. Udo gave invited lectures at the New Orleans Seaborg Sympo- sium, the Catania Symposium on Nuclear Symmetry Energy, and the Albuquerque Nuclear and Radiochemistry Workshop, in addition to research seminars in the UR Departments of Chemistry, Physics, and Electrical Engineering. He also pre- sented lectures on energy issues at Rochester and Gettysburg.

Harry A. Stern

Assistant Professor of Chemistry

Ph.D. 2001, Columbia University

RESEARCH INTERESTS Computer simulations in biochemistry and structural biology; signal transduction by G- protein coupled receptors; computational prediction of protein-ligand binding anities; algorithms and potential energy functions for large-scale simulation of condensed phase systems; statistical mechanics.

CONTACT stern@chem.rochester.edu

HARRY STERN’s group was sorry to see the departure of post- doc ORR RAVITZ POSTDOCTORAL FELLOW ’08 to Toronto but happy that he has moved on to bigger and bet- ter things. He is now an applications scientist at SimBioSys, a company that develops computational chemistry soware for drug discovery. In collaboration with Alan Smrcka’s lab in pharmacology, graduate student Min-Sun Park (Biochemistry and Biophysics) published a paper a few months ago examin- ing docking methods for the prediction of binding anities of small-molecule ligands to the beta-gamma heterodimer of the G protein, which has the potential to become a novel therapeu- tic target. Min-Sun is currently running simulations to examine the mobility of tryptophan residues near the binding surface

and to compare with NMR experiments. Grad student Cen Gao has been working on a new method to account for the eects of ligand conformational change when calculating binding ani- ties. He has a paper submitted to Biophysical Journal describ- ing the implementation of the method, tests on simple model systems, and application to examining 233 protein-ligand com- plexes for which experimental crystal structures and measured anities are available. e results show that both entropic and enthalpic contributions due to ligand reorganization are im- portant in binding, and accounting for these contributions can provide an improvement in the agreement of calculations with measured anities. Cen is now working on the most critical part of any methodology for anity prediction–the force eld

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