| 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 | 9303 | 2009 |
| 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 | 473 | 2006 |
| Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions J Pu, J Gao, DG Truhlar Chemical reviews 106 (8), 3140-3169, 2006 | 405 | 2006 |
| Tests of second-generation and third-generation density functionals for thermochemical kinetics Y Zhao, J Pu, BJ Lynch, DG Truhlar Physical Chemistry Chemical Physics 6 (4), 673-676, 2004 | 290 | 2004 |
| Generalized hybrid orbital (GHO) method for combining ab initio Hartree− Fock wave functions with molecular mechanics J Pu, J Gao, DG Truhlar The Journal of Physical Chemistry A 108 (4), 632-650, 2004 | 183 | 2004 |
| Polyrate-version 2017-C J Zheng, JL Bao, R Meana-Pañeda, S Zhang, BJ Lynch, JC Corchado, ... University of Minnesota, Minneapolis, MN, 2017 | 175 | 2017 |
| Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes W Xie, J Pu, AD MacKerell Jr, J Gao Journal of chemical theory and computation 3 (6), 1878-1889, 2007 | 145 | 2007 |
| Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by Escherichia coli Dihydrofolate Reductase J Pu, S Ma, J Gao, DG Truhlar The Journal of Physical Chemistry B 109 (18), 8551-8556, 2005 | 137 | 2005 |
| How subunit coupling produces the γ-subunit rotary motion in F1-ATPase J Pu, M Karplus Proceedings of the National Academy of Sciences 105 (4), 1192-1197, 2008 | 125 | 2008 |
| Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method J Pu, J Gao, DG Truhlar The Journal of Physical Chemistry A 108 (25), 5454-5463, 2004 | 125 | 2004 |
| Polyrate J Zheng, S Zhang, BJ Lynch, JC Corchado, YY Chuang, PL Fast, WP Hu, ... University of Minnesota, Minneapolis, 2010 | 122 | 2010 |
| Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter-and intramonomeric … J Pang, J Pu, J Gao, DG Truhlar, RK Allemann Journal of the American Chemical Society 128 (24), 8015-8023, 2006 | 95 | 2006 |
| Generalized hybrid‐orbital method for combining density functional theory with molecular mechanicals J Pu, J Gao, DG Truhlar ChemPhysChem 6 (9), 1853-1865, 2005 | 94 | 2005 |
| Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ... Journal of Chemical Theory and Computation 17 (9), 5745–5758, 2021 | 90 | 2021 |
| Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+ CH 4→ H 2+ CH 3 in an … J Pu, DG Truhlar The Journal of chemical physics 117 (4), 1479-1481, 2002 | 90 | 2002 |
| Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K J Pu, DG Truhlar The Journal of chemical physics 116 (4), 1468-1478, 2002 | 90 | 2002 |
| Benchmark results for hydrogen atom transfer between carbon centers and validation of electronic structure methods for bond energies and barrier heights A Dybala-Defratyka, P Paneth, J Pu, DG Truhlar The Journal of Physical Chemistry A 108 (13), 2475-2486, 2004 | 86 | 2004 |
| Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase J Pu, S Ma, M Garcia-Viloca, J Gao, DG Truhlar, A Kohen Journal of the American Chemical Society 127 (42), 14879-14886, 2005 | 74 | 2005 |
| Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom J Pu, DG Truhlar The Journal of Physical Chemistry A 109 (5), 773-778, 2005 | 70 | 2005 |
| Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system J Pu, JC Corchado, DG Truhlar The Journal of Chemical Physics 115 (13), 6266-6267, 2001 | 66 | 2001 |