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Welcome to
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Our current research interests lie around
molecular recognition and systems-level simulations, including theory and
applications. The research highlights are as follows:
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Multiscale modeling (coarse-grained
and atomistic simulations)
of biomolecular systems--Application to
study
binding pathways of ligands to HIV-1 protease,
assembly and motions acetylcholinesterase
tetramer, and
interactions of protein kinase A (PKA) and A-Kinase Anchoring
proteins (AKAPs) complexes. For example, see
National Biomedical
Computation Resource (NBCR) news
- Studies of large scale protein
internal motions and gating effects using
Brownian dynamics simulations in a coarse-grained model.
- Stochastic simulations in
investigating cell signaling networks, with a focus on cell
signaling complexes.
- Studies of free energy, entropy,
and allosteric binding in ligand-receptor recognition.
- Theory and modeling of biomolecular
diffusion and association rate constants.
- Computer-aided drug design and
discovery.
- Algorithm development.
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