Current Research
Structural Biology. Large-scale second-order perturbation theory (MP2) calculations are used to determine accurate active site structures in biological molecules. Such structural and energetics information can greatly help us understand the active site chemistry.
Structural Biology. Large-scale second-order perturbation theory (MP2) calculations are used to determine accurate active site structures in biological molecules. Such structural and energetics information can greatly help us understand the active site chemistry.
2011
Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation, Dejun Si and Hui Li
2010
Excited state geometry of photoactive yellow protein chromophore: A combined conductorlike polarizable continuum model and time-dependent density functional study, Yali Wang and Hui Li
2009
Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model, Yali Wang and Hui Li