Nuclear quantum effects and kinetic isotope effects in enzyme reactions
A Vardi-Kilshtain, N Nitoker, DT Major - Archives of biochemistry and …, 2015 - Elsevier
Enzymes are extraordinarily effective catalysts evolved to perform well-defined and highly
specific chemical transformations. Studying the nature of rate enhancements and the …
specific chemical transformations. Studying the nature of rate enhancements and the …
Classical and Quantum Modeling of Li and Na Diffusion in FePO4
Lithium diffusion in olivine phosphates has been widely studied both experimentally and
theoretically. However, nuclear quantum effects (NQEs) of the Li ions have not been …
theoretically. However, nuclear quantum effects (NQEs) of the Li ions have not been …
Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?
Quantum tunneling (QT) is not an effect often considered in chemistry, and rightfully so.
However, in many cases it is significant, and in some cases it is even considerable. In this …
However, in many cases it is significant, and in some cases it is even considerable. In this …
Free energy landscapes of prototropic tautomerism in pyridoxal 5′‐phosphate schiff bases at the active site of an enzyme in aqueous medium
We have performed hybrid quantum‐classical metadynamics simulations and quantum
chemical calculations to investigate the free energy landscapes of intramolecular proton …
chemical calculations to investigate the free energy landscapes of intramolecular proton …
Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM Simulations
Y Pshetitsky, R Eitan, G Verner, A Kohen… - Journal of Chemical …, 2016 - ACS Publications
The coenzyme nicotinamide adenine dinucleotide (NAD+) and its reduced form (NADH)
play ubiquitous roles as oxidizing and reducing agents in nature. The binding, and possibly …
play ubiquitous roles as oxidizing and reducing agents in nature. The binding, and possibly …
Nuclear quantum effects in enzymatic reactions
Enzymes are the par excellence catalysts known to mankind, and constitute the molecular
factories in Nature. Indeed, life as we know it would not be possible without enzymes …
factories in Nature. Indeed, life as we know it would not be possible without enzymes …
A Transition State Theory Perspective for Enzymatic Reactions: Fundamentals and Applications
The character of this chapter has been dictated by the fact that there are a significant number
of reviews of the theoretical aspects of enzyme reactions already in existence, 1–6 including …
of reviews of the theoretical aspects of enzyme reactions already in existence, 1–6 including …