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Research works:
- Numerical solvers:
Boundary element/finite element methods (BEM/FEM) used
in modeling of electrostatics,
ionic effect, solvation energy, density prediction,
and diffusion processes.
Work done include the variational approach, hypersingular
boundary integral technique, and interpolation method for stress
tensor and force calculation, fast multipole method for speeding up
the solving proccess, FE/BEM hybrid scheme for solutioon of
Poisson-Nernst-Planck equations.
Numerical Methods:
- Electrostatics, density distribution, diffusion-reaction processes
described by the Poisson-Boltzmann equation, the Poisson-Nernst-Planck
equations, and their modified forms.
- Cellular network modeling of
calcium signaling in myocyte and virus DNA/RND trafficking.
- Prediction of solution structure (ions, water, and biomolecules),
theory and computation of hydration, hydrophobicity, and associated entropy
and free energy.
- Synergistic binding in protein kinase.
- Structural fluctuation and rate regulation in biomolecule.
- Entropy and free energy calculations in binding and docking.
Developed a reduced Hessian method to direct calculation of
entropy loss due to
reduced translational and rotational motions upon molecular binding.
And continue to extend this method as a domain-based coarse normal
mode analysis for large conformational change prediction of
supermmolecule system.
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