Hui Li
Assistant Professor
Hamilton Hall 508
402.472.5232
huili06@unlserve.unl.edu
Li Research Group
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Current Research
We use state-of-the-art computers to perform quantum mechanical (QM) calculations on the electronic structures of various molecular systems, including proteins and enzymes. The molecular structures and many other chemical properties such as pKa values, reduction potentials, NMR chemical shifts, vibrational frequencies, binding energies, reaction paths and rates, can be predicted from QM calculations. Combined quantum mechanical, molecular mechanical and continuum methods are employed to investigate the structure-property relationships in biological macromolecules. New computational methodologies, strategies and algorithms are developed and computer codes are written in our research.
The reduction potentials (E0) of transition metal ions (such as Fe3+ and Cu2+) in metalloproteins are calculated using quantum methods, and the protein regulations on the E0 are analyzed.
Many enzymes utilize metal ions to catalyze biological reactions, and the atomic details of the catalytic mechanisms can be revealed by quantum calculations on the active sites. The change of oxidation status (electron transfer) of a metal ion often results in changes of the protonation statuses (proton transfer) of the ionizable residues (Asp, Glu, His, Tyr, Cys, Arg) in proximity. Coupled electron-proton transfer reactions in cytochrome c oxidase, a key enzyme that reduces O2 to produce energy for many living organisms, are investigated with quantum chemical methods.
High-level quantum calculations are used to determine the intermolecular interactions and nanoscale structures of ionic liquids, atomic and molecular clusters and molecules on surfaces or in cages. Based on quantum calculations, efficient force field methods are developed and molecular dynamics and Monte Carlo simulations are performed. We are in active collaborations with experimental and theoretical groups in chemistry and other disciplines.
- quantum chemistry
- computational biophysics
- QM/MM methods
- intermolecular interactions
- continuum solvation models
- protein pKa
- protein reduction potential
- protein NMR chemical shift
- protein-drug binding
- enzyme catalysis
- ionic liquids
- nanostructures and clusters
- surface chemistry
A graduate or postdoctoral student in my group can expect to receive training in computational quantum chemistry and significant exposure to one or more of the following specialties: quantum chemistry calculation; QM and QM/MM methodology development; software programming; computational biophysics; bioinformatics; solvation effects; intermolecular interactions; nanostructures; and surface chemistry.
