Jiali Gao
Jiali Gao
Beijing University Shenzen Graduate School and University of Minnesota
Verified email at jialigao.org - Homepage
TitleCited byYear
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
119841998
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
51232009
Gaussian 16
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Revision A 3, 2016
2313*2016
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
10752004
Quantum mechanical methods for enzyme kinetics
J Gao, DG Truhlar
Annual Review of Physical Chemistry 53 (1), 467-505, 2002
7622002
Methods and applications of combined quantum mechanical and molecular mechanical potentials
J Gao
Reviews in computational chemistry 7, 119-186, 1996
6741996
A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations
J Gao, X Xia
Science 258 (5082), 631-635, 1992
6591992
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
5731996
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
5691998
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
3462006
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
3461986
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
J Pu, J Gao, DG Truhlar
Chemical reviews 106 (8), 3140-3169, 2006
3132006
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
3052000
Hidden thermodynamics of mutant proteins: a molecular dynamics analysis
J Gao, K Kuczera, B Tidor, M Karplus
Science 244 (4908), 1069-1072, 1989
3041989
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
2711988
Electrostatic stress in catalysis: structure and mechanism of the enzyme orotidine monophosphate decarboxylase
N Wu, Y Mo, J Gao, EF Pai
Proceedings of the National Academy of Sciences 97 (5), 2017-2022, 2000
2682000
The incorporation of quantum effects in enzyme kinetics modeling
DG Truhlar, J Gao, C Alhambra, M Garcia-Viloca, J Corchado, ...
Accounts of chemical research 35 (6), 341-349, 2002
2412002
Self-consistent parameterization of biomolecules for molecular modeling and condensed phase simulations.
AD MacKerell
FASEB J. 6, A143, 1992
2351992
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
2302005
Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials
J Gao
The Journal of Physical Chemistry 96 (2), 537-540, 1992
2121992
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Articles 1–20