PUBLICATIONS

 

        ‡ Contributed equally.

  • C. R. Noell,‡ J. Y. Loh,‡ E. W. Debler, K. M. Loftus, H. Cui, B. B. Russ, P. Goyal*, and S. R. Solmaz*, “Role of Coiled-Coil Registry Shifts in the Activation of Human Bicaudal D2 for Dynein Recruitment upon Cargo Binding”, J. Phys. Chem. Lett. 10, 4362-4367 (2019).

  • D. A. Ciulla, A. G. Wagner, X. Liu, C. L. Cooper, M. T. Jorgensen, C. Wang, P. Goyal, N. K. Banavali*, J. L. Pezzullo, J.-L. Giner*, B. P. Callahan*, “Sterol A-ring Plasticity in Hedgehog Protein Cholesterolysis Supports a Primitive Substrate Selectivity Mechanism”, Chem. Comm. 55, 1829-1832 (2019).

  • P. Goyal and S. Hammes-Schiffer*, “Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes,” ACS Energy Lett. 2, 512-519 (2017).

  • P. Goyal and S. Hammes-Schiffer*, “Role of Active Site Conformational Changes in Photocycle Activation of the AppA BLUF Photoreceptor,” Proc. Natl. Acad. Sci. USA 114, 1480-1485 (2017).

  • S. Zhang, D. R. Stevens, P. Goyal, J. L. Bingaman, P. C. Bevilacqua and S. Hammes-Schiffer*, “Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme-Cofactor Complex,” J. Phys. Chem. Lett. 7, 3984-3988 (2016).

  • P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov and S. Hammes-Schiffer*, “Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex,” J. Phys. Chem. B 120, 2407-2417 (2016).

  • S. Kennedy, P. Goyal, M. Kozar, H. Yennawar, S. Hammes-Schiffer and B. Lear*, “Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2],” Inorg. Chem. 55, 1433-1445 (2016).

  • H. Jin, P. Goyal, A. K. Das, M. Gaus, M. Meuwly* and Q. Cui*, “Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations,” J. Phys. Chem. B 120, 1894-1910 (2016) Bruce Garrett Festschrift.

  • M. Gaus, H. Jin, D. Demapan, A. S. Christensen, P. Goyal, M. Elstner and Q. Cui*, “DFTB3 Parametrization for Copper: the Importance of Orbital Angular Momentum Dependence of Hubbard Parameters,” J. Chem. Theory Comput. 11, 4205-4219 (2015).

  • P. Goyal and S. Hammes-Schiffer*,“Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution,” J. Phys. Chem. Lett. 6, 3515-3520 (2015). 

  • P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov and S. Hammes-Schiffer*, “Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex,” J. Phys. Chem. B 119, 2758-2768 (2015) Special issue: Photoinduced Proton Transfer in Chemistry and Biology Symposium.

  • S. Zhang, A. Ganguly, P. Goyal, J. Bingaman, P. C. Bevilacqua* and S. Hammes-Schiffer*, “Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations,” J. Am. Chem. Soc. 137, 784-798 (2015) featured in JACS spotlights.

  • P. Goyal, S. Yang and Q. Cui*, “Microscopic Basis for Kinetic Gating in Cytochrome c Oxidase: Insights from QM/MM Analysis,” Chem. Sci. 6, 826-841 (2015).

  • P. Goyal‡, H. Qian‡, S. Irle, X. Lu, D. Roston, T. Mori, M. Elstner and Q. Cui*, “Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB-Based Models,” J. Phys. Chem. B 118, 11007-11027 (2014) Feature article; Cover.

  • M. Gaus, P. Goyal, G. Hou, X. Lu, X. Pang, J. Zienau, X. Xu, M. Elstner and Q. Cui*, “Toward Quantitative Analysis of Metalloenzyme Function using MM and Hybrid QM/MM Methods: Challenges, Methods and Recent Applications,” Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology, edited by Ruhong Zhou, CRC press (2014) Invited Book Chapter.

  • P. Goyal‡, J. Lu‡, S. Yang, M. R. Gunner* and Q. Cui*, “Changing Hydration Level in an Internal Cavity Modulates the Proton Affinity of a Key Glutamate in Cytochrome c Oxidase,” Proc. Natl. Acad. Sci. USA 110, 18886-18891 (2013).

  • D. Riccardi, X. Zhu, P. Goyal, S. Yang, G. Hou and Q. Cui*, “Toward Molecular Models of Proton Pumping: Challenges, Methods and Relevant Applications,” Sci. China Chem. 55, 3-18 (2012) Invited Review.

  • P. Goyal‡, N. Ghosh‡, P. Phatak‡, M. Clemens, M. Gaus, M. Elstner* and Q. Cui*, “Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pKa and Infrared Spectra,” J. Am. Chem. Soc. 133, 14981-14997 (2011).

  • P. Goyal, M. Elstner and Q. Cui*, “Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water,” J. Phys. Chem. B 115, 6790-6805 (2011).

  • S. Duley, P. Goyal, S. Giri and P. K. Chattaraj*, “Bonding, Reactivity and Aromaticity in some Beryllocene Derivatives,” Croatica Chemica Acta 82, 193-205 (2009) Special Issue on Professor Zvonimir Maksic’s 70th Birthday.