Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase
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Computer aided enzyme design and catalytic conceptsEnzyme structure and dynamics affect hydrogen tunneling: The impact of a remote side chain (I553) in soybean lipoxygenase-1At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?Toward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effectsQuantum dynamics of complex molecular systemsHydrogen tunneling links protein dynamics to enzyme catalysisTaking Ockham's razor to enzyme dynamics and catalysis.Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase.Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactionsProton-Coupled Electron Transfer: Moving Together and Charging ForwardAnalysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann MeasurementsEnergetics and dynamics of proton transfer reactions along short water wires.Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems.Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.Proton-coupled electron transfer in solution, proteins, and electrochemistry.On unjustifiably misrepresenting the EVB approach while simultaneously adopting itHydrogen tunneling in enzymes and biomimetic models.Coupled motions in enzyme catalysis.Protein dynamics and enzyme catalysis: the ghost in the machine?Catalytic efficiency of enzymes: a theoretical analysisApplications of density functional theory to iron-containing molecules of bioinorganic interest.Atom Tunneling in Chemistry.Computational Insights into Five- versus Six-Coordinate Iron Center in Ferrous Soybean Lipoxygenase.Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase.Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems.Arrhenius curves of hydrogen transfers: tunnel effects, isotope effects and effects of pre-equilibria.Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Bioenergetics.Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase.Barrier compression and its contribution to both classical and quantum mechanical aspects of enzyme catalysis.Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study.An Analysis of All the Relevant Facts and Arguments Indicates that Enzyme Catalysis Does Not Involve Large Contributions from Nuclear Tunneling.Proton-transport mechanisms in cytochrome c oxidase revealed by studies of kinetic isotope effects.Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase.Gaining insight into the chemistry of lipoxygenases: a computational investigation into the catalytic mechanism of (8R)-lipoxygenase.Simulating redox coupled proton transfer in cytochrome c oxidase: looking for the proton bottleneck.Including quantum effects in the dynamics of complex (i.e., large) molecular systems.Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene.Quantum-instanton evaluation of the kinetic isotope effects.Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models.
P2860
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P2860
Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase
description
2004 nî lūn-bûn
@nan
2004 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի մարտին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Simulations of the large kinet ...... atom transfer in lipoxygenase
@ast
Simulations of the large kinet ...... atom transfer in lipoxygenase
@en
Simulations of the large kinet ...... atom transfer in lipoxygenase
@nl
type
label
Simulations of the large kinet ...... atom transfer in lipoxygenase
@ast
Simulations of the large kinet ...... atom transfer in lipoxygenase
@en
Simulations of the large kinet ...... atom transfer in lipoxygenase
@nl
prefLabel
Simulations of the large kinet ...... atom transfer in lipoxygenase
@ast
Simulations of the large kinet ...... atom transfer in lipoxygenase
@en
Simulations of the large kinet ...... atom transfer in lipoxygenase
@nl
P356
P1476
Simulations of the large kinet ...... atom transfer in lipoxygenase
@en
P2093
Mats H M Olsson
Per E M Siegbahn
P304
P356
10.1021/JA037233L
P407
P577
2004-03-10T00:00:00Z