Publications
27. Hui Li “Interactions in Type-1 Cu Center”, mss in preparation.
26. Yali Wang and Hui Li “Continuous and Smooth Potential Energy Surface for Cavitation, Dispersion and Repulsion Energies in Continuum Solvation Model”, mss in preparation.
25. Peifeng Su and Hui Li “Protonation of Type-1 Cu Bound Histidines: A Theoretical Study”, mss in preparation.
24. Dejun Si and Hui Li “Quantum Chemical Calculation of Type-1 Cu Reduction Potential”, mss in preparation.
23. Dejun Si and Hui Li “Heterogeneous Conductor-Like Solvation Model”, Submitted.
22. Peifeng Su and Hui Li “Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions”, Submitted.
21. Hui Li, Dmitri G. Fedorov, Takashi Nagata, Kazuo Kitaura, Jan H. Jensen and Mark S. Gordon “Solvation Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation” Journal of Computational Chemistry, in press.
20. Peifeng Su, Hui Li “Continuous and Smooth Potential Energy Surface for Polarizable Continuum Model Using Fixed Points with Variable Areas” Journal of Chemical Physics, 2009, 130, 074109.
19. Jan H. Jensen and Hui Li “Calculation of Reduction Potential and pKa” Computational Inorganic and Bioinorganic Chemistry (a book edited by Edward Solomon), Wiley.
18. Hui Li, Jerry A. Boatz and Mark S. Gordon, "Cation-cation π-π stacking in small ionic clusters of 1,2,4-triazolium", Journal of the American Chemical Society (Communication), 2008, 130, 392-393.
17. Mark S. Gordon, Lyudmila V. Slipchenko, Hui Li, and Jan H. Jensen "The Effective Fragment Potential: A General Method for Predicting Intermolecular Forces", Chapter 10 in Annual Reports in Computational Chemistry 3, Elsevier 2007.
16. Todd J. Dolinsky, Paul Czodrowski, Hui Li, Jens E. Nielsen, Jan H. Jensen, Gerhard Klebe, Nathan A. Baker, "PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations", Nucleic Acids Research, 2007, 1-4.
15. Hui Li and Mark S. Gordon, "Polarization Energy Gradients in Combined Quantum Mechanics, Effective Fragment Potential and Polarizable Continuum Model Calculations", Journal of Chemical Physics, 2007, 126, 124112.
14. Hui Li, Heather M. Netzloff and Mark S. Gordon, "Gradients of the Polarization Energy in the Effective Fragment Potential Method ", Journal of Chemical Physics, 2006, 125, 194103.
13. Hui Li, Mark S. Gordon and Jan H. Jensen, "Charge Transfer Interaction in the Effective Fragment Potential Method", Journal of Chemical Physics, 2006, 124, 214108.
12. Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen and Mark S. Gordon, "The Polarizable Continuum Model Interfaced with the Fragment Molecular Orbital Method", Journal of Computational Chemistry, 2006, 27, 976-985.
11. Hui Li and Mark S. Gordon, "Gradients of the Exchange-Repulsion Energy in the Effective Fragment Potential Method", Theoretical Chemistry Accounts, 2006, 115, 385-390.
10. Ivana Adamovic, Hui Li, Monica Lamm and Mark S. Gordon, "Modeling Styrene-Styrene Interactions", Journal of Physical Chemistry A, 2006, 110, 519-525.
9. Hui Li, Andrew D. Robertson and Jan H. Jensen, "Very Fast Empirical Prediction and Rationalization of Protein pKa Values", Proteins, 2005, 61, 704-721.
8. Jan H. Jensen, Hui Li, Andrew D. Robertson and Pablo A. Molina, "Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods", Journal of Physical Chemistry A (invited feature article), 2005, 109, 6634-6643.
7. Hui Li, Simon P. Webb, Joseph Ivanic and Jan H. Jensen, "The Determinants of Relative Reduction Potentials of Type-1 Copper Sites in Proteins", Journal of the American Chemical Society, 2004, 126, 8010-8019.
6. Hui Li and Jan H. Jensen, "Improving the Efficiency and Convergence of Geometry Optimization with Polarizable Continuum Model: Energy Gradients and Molecular Surface Tessellation", Journal of Computational Chemistry, 2004, 25, 1449-1462.
5. Hui Li, Andrew D. Robertson and Jan H. Jensen, "The Determinants of Carboxyl pKa Values in Turkey Ovomucoid Third Domain", Proteins, 2004, 55, 689-704.
4. Pablo A. Molina, Hui Li and Jan H. Jensen, "Intra-Protein Electrostatics From First Principles: Divide-and-Conquer Methods for QM/MM Calculations", Journal of Computational Chemistry, 2003, 24, 1971-1979.
3. Hui Li, Christian S. Pomelli and Jan H. Jensen, "Continuum Solvation of Large Molecules Described by QM/MM: A Semi-Iterative Implementation of the PCM/EFP Interface", Theoretical Chemistry Accounts, 2003, 109, 71-84.
2. Hui Li, Alexander Hains, Joshua Everts, Andrew D. Robertson and Jan H. Jensen, "The Prediction of Protein pKa's Using QM/MM: The pKa of Lysine 55 in Turkey Ovomucoid Third Domain", Journal of Physical Chemistry B, 2002, 106, 3486-3494.
1. Hui Li and Jan H. Jensen, "Partial Hessian Vibrational Analysis: the Localization of the Molecular Vibrational Energy and Entropy", Theoretical Chemistry Accounts, 2002, 107, 211-219.
