Computer-Aided Drug Design | Pharmacometrics | Computational Chemistry/Biology | Chemical Informatics

Junmei Wang, Ph.D.
Associate Professor
AMBER Developer

Department of Pharmaceutical Sciences
School of Pharmacy, University of Pittsburgh
Pittsburgh, PA 15261

Phone: 412-383-3268

Official profile url


Welcome to Dr. Wang's Research Group

  • 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.
Principle of Molecular Mechanics
Symmetric bond stretching   unsymmetric bond stretching   bond angle bending   torsional angle twisting
Bonded Terms Descripting Vibrational Movements
non-bonded interaction

Non-bonded Interaction (van der Waals And Electrostatic)

  Quick Access to Toolkits:

  1.  MMFFT-Molecular Mechanical Force Field Toolkit   

  2.  New Toolkit - ClicFF   

  3.  PTMFF-Post-Translational Modification Force Fields   

  4.  Rational Protein Design Toolkit   

  5.  ADME-Tox Modeling And Prediction   

  6.  Databases   

  Molecular Modeling Course

  1. Click to enter the course website


  1. talk on Feb 12, 2015