Puja Goyal
Puja Goyal
binghamton.edu üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
882011
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
692014
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
542015
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
532011
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
522013
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
422014
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
352015
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
342016
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
302017
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
302015
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
262017
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
252015
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
192015
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
152016
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
92016
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
82012
Bonding, Reactivity and Aromaticity in Some Beryllocene Derivatives*
S Duley, P Goyal, S Giri, PK Chattaraj
Croatica Chemica Acta 82 (1), 193, 2009
82009
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
62019
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
42019
toward Quantitative Analysis of Metalloenzyme Function Using MM and Hybrid QM/MM Methods
M Gaus, P Goyal, G Hou, X Lu, X Pang, J Zienau, X Xu, M Elstner, Q Cui
Molecular Modeling at the Atomic Scale: Methods and Applications in …, 2014
12014
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