| Gaussian 16 MJ Frisch Revision B 1, 2016 | 25473* | 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 | 15744 | 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 | 9108 | 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 | 1349 | 2004 |
| Quantum mechanical methods for enzyme kinetics J Gao, DG Truhlar Annual Review of Physical Chemistry 53 (1), 467-505, 2002 | 896 | 2002 |
| Methods and applications of combined quantum mechanical and molecular mechanical potentials J Gao Reviews in computational chemistry, 119-185, 1996 | 734 | 1996 |
| A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations J Gao, X Xia Science 258 (5082), 631-635, 1992 | 733 | 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 | 686 | 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 | 682 | 1996 |
| Gaussian 16 Rev. C. 1 Gaussian MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... Inc., Wallingford, CT, 2019 | 522* | 2019 |
| 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 | 469 | 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 | 435 | 2000 |
| Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions J Pu, J Gao, DG Truhlar Chemical reviews 106 (8), 3140-3169, 2006 | 402 | 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 | 397 | 1986 |
| Hidden thermodynamics of mutant proteins: a molecular dynamics analysis J Gao, K Kuczera, B Tidor, M Karplus Science 244 (4908), 1069-1072, 1989 | 365 | 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 | 351 | 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 | 344 | 2012 |
| 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 | 332 | 2005 |
| 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 | 325 | 1998 |
| 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 | 314 | 2020 |