| 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 | 12108 | 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 | 5191 | 2009 |
| Gaussian 16 MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... Revision A 3, 2016 | 2564* | 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 | 1092 | 2004 |
| Quantum mechanical methods for enzyme kinetics J Gao, DG Truhlar Annual Review of Physical Chemistry 53 (1), 467-505, 2002 | 764 | 2002 |
| Methods and applications of combined quantum mechanical and molecular mechanical potentials J Gao Reviews in computational chemistry 7, 119-186, 1996 | 678 | 1996 |
| A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations J Gao, X Xia Science 258 (5082), 631-635, 1992 | 660 | 1992 |
| 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 | 576 | 1996 |
| 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 | 572 | 1998 |
| 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 | 349 | 1986 |
| 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 | 347 | 2006 |
| Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions J Pu, J Gao, DG Truhlar Chemical reviews 106 (8), 3140-3169, 2006 | 315 | 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 | 308 | 2000 |
| Hidden thermodynamics of mutant proteins: a molecular dynamics analysis J Gao, K Kuczera, B Tidor, M Karplus Science 244 (4908), 1069-1072, 1989 | 305 | 1989 |
| 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 | 271 | 1988 |
| 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 | 268 | 2000 |
| 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 | 242 | 2002 |
| Self-consistent parameterization of biomolecules for molecular modeling and condensed phase simulations. AD MacKerell FASEB J. 6, A143, 1992 | 237 | 1992 |
| 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 | 231 | 2005 |
| 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 | 213 | 1992 |
