Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor

Por Goyal, Puja, Hammes-Schiffer, Sharon
Publicado no Proc Natl Acad Sci U S A (2017)

Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water

Por Goyal, Puja, Elstner, Marcus, Cui, Qiang
Publicado em 2011

Microscopic basis for kinetic gating in cytochrome c oxidase: insights from QM/MM analysis

Por Goyal, Puja, Yang, Shuo, Cui, Qiang
Publicado no Chem Sci (2015)

Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase

Por Goyal, Puja, Lu, Jianxun, Yang, Shuo, Gunner, M. R., Cui, Qiang
Publicado em 2013

Proton storage site in bacteriorhodopsin: new insights from QM/MM simulations of microscopic pK(a) and infrared spectra

Por Goyal, Puja, Ghosh, Nilanjan, Phatak, Prasad, Clemens, Maike, Gaus, Michael, Elstner, Marcus, Cui, Qiang
Publicado em 2011

DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters

Por Gaus, Michael, Jin, Haiyun, Demapan, Darren, Christensen, Anders S., Goyal, Puja, Elstner, Marcus, Cui, Qiang
Publicado no J Chem Theory Comput (2015)

Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations

Por Zhang, Sixue, Ganguly, Abir, Goyal, Puja, Bingaman, Jamie L., Bevilacqua, Philip C., Hammes-Schiffer, Sharon
Publicado no J Am Chem Soc (2014)

Assessing the Potential Effects of Active Site Mg(2+) Ions in the glmS Ribozyme–Cofactor Complex

Por Zhang, Sixue, Stevens, David R., Goyal, Puja, Bingaman, Jamie L., Bevilacqua, Philip C., Hammes-Schiffer, Sharon
Publicado no J Phys Chem Lett (2016)

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

Por Goyal, Puja, Qian, Hu-Jun, Irle, Stephan, Lu, Xiya, Roston, Daniel, Mori, Toshifumi, Elstner, Marcus, Cui, Qiang
Publicado em 2014