| Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models P Goyal, HJ Qian, S Irle, X Lu, D Roston, T Mori, M Elstner, Q Cui The Journal of Physical Chemistry B 118 (38), 11007-11027, 2014 | 114 | 2014 |
| Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water P Goyal, M Elstner, Q Cui The Journal of Physical Chemistry B 115 (20), 6790-6805, 2011 | 105 | 2011 |
| Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase P Goyal, J Lu, S Yang, MR Gunner, Q Cui Proceedings of the National Academy of Sciences 110 (47), 18886-18891, 2013 | 70 | 2013 |
| Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic p K a and Infrared Spectra P Goyal, N Ghosh, P Phatak, M Clemens, M Gaus, M Elstner, Q Cui Journal of the American Chemical Society 133 (38), 14981-14997, 2011 | 68 | 2011 |
| Role of the active site guanine in the glms ribozyme self-cleavage mechanism: Quantum mechanical/molecular mechanical free energy simulations S Zhang, A Ganguly, P Goyal, JL Bingaman, PC Bevilacqua, ... Journal of the American Chemical Society 137 (2), 784-798, 2015 | 64 | 2015 |
| Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol–Amine Complex P Goyal, CA Schwerdtfeger, AV Soudackov, S Hammes-Schiffer Journal of Physical Chemistry B, 2014 | 52 | 2014 |
| Microscopic basis for kinetic gating in cytochrome c oxidase: insights from QM/MM analysis P Goyal, S Yang, Q Cui Chemical Science 6 (1), 826-841, 2015 | 49 | 2015 |
| Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor P Goyal, S Hammes-Schiffer Proceedings of the National Academy of Sciences 114 (7), 1480-1485, 2017 | 48 | 2017 |
| Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes P Goyal, S Hammes-Schiffer ACS Energy Letters 2 (2), 512-519, 2017 | 44 | 2017 |
| Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex P Goyal, CA Schwerdtfeger, AV Soudackov, S Hammes-Schiffer Journal of Physical Chemistry B, 2016 | 43 | 2016 |
| DFTB3 Parametrization for Copper: the importance of orbital angular momentum dependence of Hubbard parameters M Gaus, H Jin, D Demapan, AS Christensen, P Goyal, M Elstner, Q Cui Journal of Chemical Theory and Computation 11 (9), 4205-4219, 2015 | 38 | 2015 |
| Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution P Goyal, S Hammes-Schiffer Journal of Physical Chemistry Letters 6, 3515-3520, 2015 | 33 | 2015 |
| Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2] SR Kennedy, P Goyal, MN Kozar, HP Yennawar, S Hammes-Schiffer, ... Inorganic Chemistry, 2016 | 25 | 2016 |
| Role of Coiled-Coil Registry Shifts in the Activation of Human Bicaudal D2 for Dynein Recruitment upon Cargo Binding CR Noell, JY Loh, EW Debler, KM Loftus, H Cui, BB Russ, K Zhang, ... Journal of Physical Chemistry Letters 10 (15), 4362-4367, 2019 | 24 | 2019 |
| Copper oxidation/reduction in water and protein: studies with DFTB3/MM and VALBOND molecular dynamics simulations H Jin, P Goyal, AK Das, M Gaus, M Meuwly, Q Cui Journal of Physical Chemistry B, 2015 | 23 | 2015 |
| Mechanism and potential sites of potassium interaction with glutamate transporters J Wang, K Zhang, P Goyal, C Grewer Journal of General Physiology 152 (10), 2020 | 18 | 2020 |
| Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme–Cofactor Complex S Zhang, DR Stevens, P Goyal, JL Bingaman, PC Bevilacqua, ... The Journal of Physical Chemistry Letters 7 (19), 3984-3988, 2016 | 18 | 2016 |
| Coiled‐coil registry shifts in the F684I mutant of Bicaudal D result in cargo‐independent activation of dynein motility H Cui, MY Ali, P Goyal, K Zhang, JY Loh, KM Trybus, SR Solmaz Traffic 21 (7), 463-478, 2020 | 16 | 2020 |
| Sterol A-ring plasticity in hedgehog protein cholesterolysis supports a primitive substrate selectivity mechanism DA Ciulla, AG Wagner, X Liu, CL Cooper, MT Jorgensen, C Wang, ... Chemical Communications 55 (12), 1829-1832, 2019 | 12 | 2019 |
| Toward molecular models of proton pumping: Challenges, methods and relevant applications D Riccardi, X Zhu, P Goyal, S Yang, GH Hou, Q Cui Science China Chemistry 55 (1), 3-18, 2012 | 9 | 2012 |
