Disease Mechanisms and Therapeutics (DMT), Neuroscience [NEU]
Disease Mechanisms and Therapeutics (DMT), Neuroscience [NEU]
Research
New topic
Specific Clinical/Research Interest:
Computer simulation of aqueous
systems; methodology and biomolecular applications
Summary of Research Studies: Research in my laboratory centers on
developing computational techniques for the modeling and understanding of
complex molecular systems such as proteins and nucleic acids in their aqueous
environments. The methods developed are applied to problems of interest in
structural biology. Methodological developments focus on novel techniques to
calculate free energy from computer simulations, on extending the range of
applicability of grand-canonical ensemble simulations, on enhancing Monte Carlo
sampling algorithms and on developing novel approaches to the analysis and
visualization of macromolecular structures and computer simulation results.
These techniques are applied to the calculation of the solvent contribution to
conformational free energy differences between various conformation of
polypeptides, drug candidates; probing ionic solvation; modeling lipid
bilayers. In addition, ligand-protein interactions are studied by docking
tecniques and by molecular dynamics. Recent work showed that grand-canonical
ensemble simulations can be used to predict sites for derivatizing a ligand in
order to enhance its binding affinity.
