Junmei Wang, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy, University of Pittsburgh
Pittsburgh, PA 15261
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Welcome to Dr. Wang's Research Group
Principle of Molecular Mechanics
- It is of utmost importantance to accurately model the protein-ligand and protein-protein interactions in rational drug design and molecular biology research. We devote ourselves to develop high quality molecular mechanical (MM) models (the basic principle of MM is demonstrated below) for both pharmaceutical and bio-molecules so that we can successfully predict the binding structures and energies of protein-ligand and protein-protein complexes.
- We also put a great deal of effort to develop computer models/algorithms/protocols to address problems in pharmaceutical and medical researches, which include drug lead identification using both the ligand-based and structure-based techniques, and in silico modeling the ADME-Tox and pharmacokinetic properties and clinical outcome (rational drug treatment in patients) .
- The third research area is to study the molecular mechanism of biological events at atomic level using molecular dynamics simulations, we are particularly interested in studying the molecular mechanisms of allostery, protein folding and transportation of bioactives through membranes. Click MD Videos to watch videos on some biological events revealed by the state-of-the-art molecular dynamics simulations.