Catalysis by design: The power of theory
224. S. Hammes-Schiffer, “Catalysis by design: The power of theory,” Acc. Chem. Res. 50, 561-566 (2017).
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GlcN6P cofactor serves multiple catalytic roles in the glmS ribozyme
222. J. L. Bingaman, S. Zhang, D. R. Stevens, N. H. Yennawar, S. Hammes-Schiffer, and P. C. Bevilacqua, “GlcN6P cofactor serves multiple catalytic roles in the glmS ribozyme,” Nat. Chem. Biol. 13, 439-445 (2017).
Mathew Chow
Nuclear Electronic Orbital (NEO) Method
Jiayun Zhong
BioMD
Qiwen (Kevin) Zhu
BioMD
Location
Contact
Sharon Hammes-Schiffer
Professor of Chemistry
Department of Chemistry
Frick Chemistry Laboratory
Princeton University
Princeton, New Jersey 08544
e-mail: shs566@princeton.edu
Tags in Publications
[FeFe]-hydrogenase models [NiFe]-hydrogenase models BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer proton relays Proton transfer proton-coupled electron transfer QM/MM real-time nuclear-electronic orbital reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis