Major areas of interest:

  • Computational Drug Design – utilizing a myriad of computational modeling & simulation, and data analytics techniques to understand molecular basis of drug action and to rationally design new molecular therapeutics

    a. Anticancer agents
    b. Allosteric modulators
    c. Multi-target drug design

  • Computational Structural Biology – developing and applying advanced molecular dynamic (MD) simulation approaches (e.g., enhanced sampling, free energy calculation, scalable algorithms and multiscale techniques) to investigate the structure, dynamics and function of complex biomolecular systems

    a. Membrane lateral structure and protein function
    b. How do small molecules shift the dynamics and interaction landscapes of proteins
    c. Molecular mechanisms of the bacteriophage phi29 DNA packaging motor