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Research Interests

- Gated Binding of Ligands to HIV-1 Protease: Brownian Dynamics Simulations in a Coarse-Grained Model - Multiscale Modeling of Biological Systems--from Atomistic to Coarse-Grained Representation. Application to acetylcholinesterase tetramer, drugs binding to HIV-1 protease and macromolecular crowding effects - Studies of  Free Energy, Entropy, and Induced Fit in Molecular Recognition - Theory and Modeling of Biomolecular Diffusion and Association Rate Constants - Computer-Aided Drug Design and Discovery - Algorithm Development        Modification and application for coarse-grained Brownian dynamics simulations in UHBD package        Second generation Mining-Minima algorithm (M2) -- a powerful free energy calculation method        HA/MS algorithm -- fast method to compute the configuration integral        Tork conformational search method

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