Publications by authors named "Goyal Puja"

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Benchmarks of the density functional tight-binding method for redox, protonation and electronic properties of quinones.
Maureen M Kitheka, Morgan Redington, Jibo Zhang, Yan Yao, Puja Goyal

Phys Chem Chem Phys· March 2022

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Role of the CarH photoreceptor protein environment in the modulation of cobalamin photochemistry.
Courtney L Cooper, Naftali Panitz, Travyse A Edwards, Puja Goyal

Biophys J· September 2021

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Mechanism and potential sites of potassium interaction with glutamate transporters.
Jiali Wang, Kaiqi Zhang, Puja Goyal, Christof Grewer

J Gen Physiol· October 2020

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Coiled-coil registry shifts in the F684I mutant of Bicaudal D result in cargo-independent activation of dynein motility.
Heying Cui, M Yusuf Ali, Puja Goyal, Kaiqi Zhang, Jia Ying Loh

Traffic· July 2020

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Role of Coiled-Coil Registry Shifts in the Activation of Human Bicaudal D2 for Dynein Recruitment upon Cargo Binding.
Crystal R Noell, Jia Ying Loh, Erik W Debler, Kyle M Loftus, Heying Cui, Puja Goyal

J Phys Chem Lett· August 2019

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Sterol A-ring plasticity in hedgehog protein cholesterolysis supports a primitive substrate selectivity mechanism.
Daniel A Ciulla, Andrew G Wagner, Xinyue Liu, Courtney L Cooper, Michael T Jorgensen, Puja Goyal

Chem Commun (Camb)· February 2019

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Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor.
Puja Goyal, Sharon Hammes-Schiffer

Proc Natl Acad Sci U S A· February 2017

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Assessing the Potential Effects of Active Site Mg Ions in the glmS Ribozyme-Cofactor Complex.
Sixue Zhang, David R Stevens, Puja Goyal, Jamie L Bingaman, Philip C Bevilacqua

J Phys Chem Lett· October 2016

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Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.
Haiyun Jin, Puja Goyal, Akshaya Kumar Das, Michael Gaus, Markus Meuwly

J Phys Chem B· March 2016

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Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex.
Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon Hammes-Schiffer

J Phys Chem B· March 2016

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Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2].
Steven R Kennedy, Puja Goyal, Morgan N Kozar, Hemant P Yennawar, Sharon Hammes-Schiffer

Inorg Chem· February 2016

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Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution.
Puja Goyal, Sharon Hammes-Schiffer

J Phys Chem Lett· September 2015

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DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.
Michael Gaus, Haiyun Jin, Darren Demapan, Anders S Christensen, Puja Goyal

J Chem Theory Comput· September 2015

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Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex.
Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon Hammes-Schiffer

J Phys Chem B· February 2015

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Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: quantum mechanical/molecular mechanical free energy simulations.
Sixue Zhang, Abir Ganguly, Puja Goyal, Jamie L Bingaman, Philip C Bevilacqua

J Am Chem Soc· January 2015

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Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.
Puja Goyal, Shuo Yang, Qiang Cui

Chem Sci· January 2015

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Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models.
Puja Goyal, Hu-Jun Qian, Stephan Irle, Xiya Lu, Daniel Roston

J Phys Chem B· September 2014

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Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase.
Puja Goyal, Jianxun Lu, Shuo Yang, M R Gunner, Qiang Cui

Proc Natl Acad Sci U S A· November 2013

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Lipoid proteinosis: a rare clinical entity.
Goyal Puja, Mukherjee Bipasha

Indian J Pathol Microbiol· February 2013

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Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra.
Puja Goyal, Nilanjan Ghosh, Prasad Phatak, Maike Clemens, Michael Gaus

J Am Chem Soc· September 2011

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Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.
Puja Goyal, Marcus Elstner, Qiang Cui

J Phys Chem B· May 2011

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