Jiali Gao
Jiali Gao
Shenzhen Bay Laboratory and University of Minnesota
Verified email at - Homepage
Cited by
Cited by
Gaussian 16
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Gaussian, Inc., 2016
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
AD MacKerell Jr, D Bashford, M Bellott, RL Dunbrack Jr, JD Evanseck, ...
The journal of physical chemistry B 102 (18), 3586-3616, 1998
CHARMM: the biomolecular simulation program
BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ...
Journal of computational chemistry 30 (10), 1545-1614, 2009
How enzymes work: analysis by modern rate theory and computer simulations
M Garcia-Viloca, J Gao, M Karplus, DG Truhlar
Science 303 (5655), 186-195, 2004
Quantum mechanical methods for enzyme kinetics
J Gao, DG Truhlar
Annual Review of Physical Chemistry 53 (1), 467-505, 2002
Methods and applications of combined quantum mechanical and molecular mechanical potentials
J Gao
Reviews in computational chemistry, 119-185, 1996
A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations
J Gao, X Xia
Science 258 (5082), 631-635, 1992
A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations
J Gao, P Amara, C Alhambra, MJ Field
The Journal of Physical Chemistry A 102 (24), 4714-4721, 1998
Hybrid quantum and molecular mechanical simulations: an alternative avenue to solvent effects in organic chemistry
J Gao
Accounts of chemical research 29 (6), 298-305, 1996
Mechanisms and free energies of enzymatic reactions
J Gao, S Ma, DT Major, K Nam, J Pu, DG Truhlar
Chemical reviews 106 (8), 3188-3209, 2006
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
Y Mo, J Gao, SD Peyerimhoff
The Journal of Chemical Physics 112 (13), 5530-5538, 2000
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
J Pu, J Gao, DG Truhlar
Chemical reviews 106 (8), 3140-3169, 2006
Monte Carlo simulations of the hydration of ammonium and carboxylate ions
WL Jorgensen, J Gao
The Journal of Physical Chemistry 90 (10), 2174-2182, 1986
Hidden thermodynamics of mutant proteins: a molecular dynamics analysis
J Gao, K Kuczera, B Tidor, M Karplus
Science 244 (4908), 1069-1072, 1989
The quantum coherent mechanism for singlet fission: Experiment and theory
WL Chan, TC Berkelbach, MR Provorse, NR Monahan, JR Tritsch, ...
Accounts of chemical research 46 (6), 1321-1329, 2013
The methionine-aromatic motif plays a unique role in stabilizing protein structure
CC Valley, A Cembran, JD Perlmutter, AK Lewis, NP Labello, J Gao, ...
Journal of Biological Chemistry 287 (42), 34979-34991, 2012
All-atom empirical potential for molecular modeling and dynamics studies of proteins
AD MacKerrell, D Bashford, M Bellott, RL Dunbrack, JD Evanseck, ...
J. Phys. Chem. B 102 (18), 3586-3616, 1998
An efficient linear-scaling Ewald method for long-range electrostatic interactions in combined QM/MM calculations
K Nam, J Gao, DM York
Journal of Chemical Theory and Computation 1 (1), 2-13, 2005
Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution
WL Jorgensen, J Gao
Journal of the American Chemical Society 110 (13), 4212-4216, 1988
Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions
Y Wang, M Liu, J Gao
Proceedings of the National Academy of Sciences 117 (25), 13967-13974, 2020
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