ASSOCIATE PROFESSOR | Pharmacological Sciences

Research Topics Computer Simulation Protein Structure/Function Training Areas Biophysics and Systems Pharmacology [BSP] Education New York University Ph.D., Etvs Lornd University Research New topic Specific Clinical/Research Interest: Computer simulation of aqueoussystems; methodology and biomolecular applications Summary of Research Studies: Research in my laboratory centers ondeveloping computational techniques for the modeling and understanding ofcomplex molecular systems such as proteins and nucleic acids in their aqueousenvironments. The methods developed are applied to problems of interest instructural biology. Methodological developments focus on novel techniques tocalculate free energy from computer simulations, on extending the range ofapplicability of grand-canonical ensemble simulations, on enhancing Monte Carlosampling algorithms and on developing novel approaches to the analysis andvisualization of macromolecular structures and computer simulation results.These techniques are applied to the calculation of the solvent contribution toconformational free energy differences between various conformation ofpolypeptides, drug candidates; probing ionic solvation; modeling lipidbilayers. In addition, ligand-protein interactions are studied by dockingtecniques and by molecular dynamics. Recent work showed that grand-canonicalensemble simulations can be used to predict sites for derivatizing a ligand inorder to enhance its binding affinity.