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Temperature-Dependent Isotope Effects in Soybean Lipoxygenase-1: Correlating Hydrogen Tunneling with Protein Dynamics

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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PROTON-COUPLED ELECTRON TRANSFER

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Protein Motions Promote Catalysis

inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.05.017openalex-snapshot

Modeling temperature dependent kinetic isotope effects for hydrogen transfer in a series of soybean lipoxygenase mutants: The effect of anharmonicity upon transfer distance

inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.05.043openalex-snapshot

Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions

inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.05.009openalex-snapshot

Theoretical infrared spectral density of H-bonds in liquid and gas phases: Anharmonicities and dampings effects

inferred← citeshttps://doi.org/10.1016/j.chemphys.2010.11.001openalex-snapshot

Theory of proton coupled electron transfer reactions: Assessing the Born–Oppenheimer approximation for the proton motion using an analytically solvable model

inferred← citeshttps://doi.org/10.1016/j.comptc.2017.02.005openalex-snapshot

Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level

inferred← citeshttps://doi.org/10.1016/j.cplett.2009.01.038openalex-snapshot

An integrated model for enzyme catalysis emerges from studies of hydrogen tunneling

inferred← citeshttps://doi.org/10.1016/j.cplett.2012.06.019openalex-snapshot

Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics

inferred← citeshttps://doi.org/10.1016/j.cplett.2014.08.006openalex-snapshot

The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics

inferred← citeshttps://doi.org/10.1016/j.crci.2007.04.002openalex-snapshot

Xanthine oxidase-assisted catalysis by dopamine β-hydroxylase: Mechanistic considerations on the role of superoxide anion

inferred← citeshttps://doi.org/10.1016/j.febslet.2010.04.062openalex-snapshot

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

inferred← citeshttps://doi.org/10.1016/j.febslet.2015.06.042openalex-snapshot

Change in heat capacity accurately predicts vibrational coupling in enzyme catalyzed reactions

inferred← citeshttps://doi.org/10.1016/j.freeradbiomed.2010.10.690openalex-snapshot

Isotope-reinforced polyunsaturated fatty acids protect yeast cells from oxidative stress

inferred← citeshttps://doi.org/10.1016/j.jelechem.2005.12.027openalex-snapshot

Electrochemical concerted proton and electron transfers. Potential-dependent rate constant, reorganization factors, proton tunneling and isotope effects

inferred← citeshttps://doi.org/10.1016/j.jmr.2009.09.001openalex-snapshot

1H–19F spin–lattice relaxation spectroscopy: Proton tunnelling in the hydrogen bond studied by field-cycling NMR

inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2011.01.026openalex-snapshot

Proton coupled electron transfer and redox active tyrosines in Photosystem II

inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2017.02.001openalex-snapshot

On the indirect relationship between protein dynamics and enzyme activity

inferred← citeshttps://doi.org/10.1016/j.proche.2011.08.037openalex-snapshot

The widespread occurrence of enzymatic hydrogen tunneling, andits unique properties, lead to a new physical model for the origins of enzyme catalysis

inferred← citeshttps://doi.org/10.1016/j.proche.2011.08.038openalex-snapshot

Examining the importance of dynamics, barrier compression and hydrogen tunnelling in enzyme catalysed reactions

inferred← citeshttps://doi.org/10.1016/j.rbc.2026.100076openalex-snapshot

Activation and execution of lipoxygenase catalysis

inferred← citeshttps://doi.org/10.1016/j.saa.2009.09.029openalex-snapshot

Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

inferred← citeshttps://doi.org/10.1016/j.saa.2020.118398openalex-snapshot

A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study

inferred← citeshttps://doi.org/10.1016/j.sbi.2004.10.008openalex-snapshot

Structural bases of hydrogen tunneling in enzymes: progress and puzzles

inferred← citeshttps://doi.org/10.1016/j.sbi.2022.102434openalex-snapshot

Functional roles of enzyme dynamics in accelerating active site chemistry: Emerging techniques and changing concepts

inferred← citeshttps://doi.org/10.1016/j.tet.2014.09.056openalex-snapshot

Energetics of the biosynthesis of cyclopentenones from unsaturated fatty acids

inferred← citeshttps://doi.org/10.1016/j.tetlet.2011.01.142openalex-snapshot

Solvent-induced hydrogen tunnelling in ascorbate proton-coupled electron transfers

inferred← citeshttps://doi.org/10.1016/j.tetlet.2016.08.071openalex-snapshot

Synthesis of site-specifically 13C labeled linoleic acids

inferred← citeshttps://doi.org/10.1016/s0040-4020(03)00944-xopenalex-snapshot

Dioxygenase enzymes: catalytic mechanisms and chemical models

inferred← citeshttps://doi.org/10.1016/s0045-2068(03)00018-xopenalex-snapshot

De Novo design and utilization of photolabile caged substrates as probes of hydrogen tunneling with horse liver alcohol dehydrogenase at sub-zero temperatures: a cautionary note

inferred← citeshttps://doi.org/10.1016/s0065-3160(04)39002-7openalex-snapshot

Isotope effects and quantum tunneling in enzyme-catalyzed hydrogen transfer. Part I. The experimental basis

inferred← citeshttps://doi.org/10.1021/acs.accounts.4c00492openalex-snapshot

Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications

inferred← citeshttps://doi.org/10.1021/acs.accounts.5c00119openalex-snapshot

Explaining Kinetic Isotope Effects in Proton-Coupled Electron Transfer Reactions

inferred← citeshttps://doi.org/10.1021/acs.accounts.6b00555openalex-snapshot

Catalysts by Design: The Power of Theory

inferred← citeshttps://doi.org/10.1021/acs.accounts.8b00226openalex-snapshot

Understanding Biological Hydrogen Transfer Through the Lens of Temperature Dependent Kinetic Isotope Effects

inferred← citeshttps://doi.org/10.1021/acs.biochem.1c00053openalex-snapshot

Mutagenesis, Hydrogen–Deuterium Exchange, and Molecular Docking Investigations Establish the Dimeric Interface of Human Platelet-Type 12-Lipoxygenase

inferred← citeshttps://doi.org/10.1021/acs.biochem.3c00119openalex-snapshot

13C Electron Nuclear Double Resonance Spectroscopy-Guided Molecular Dynamics Computations Reveal the Structure of the Enzyme–Substrate Complex of an Active, N-Linked Glycosylated Lipoxygenase

inferred← citeshttps://doi.org/10.1021/acs.biochem.3c00231openalex-snapshot

Dynamic Domain Links Substrate Binding and Catalysis in the Factor-Inhibiting-HIF-1

inferred← citeshttps://doi.org/10.1021/acs.biochem.5b00374openalex-snapshot

Kinetic Detection of Orthogonal Protein and Chemical Coordinates in Enzyme Catalysis: Double Mutants of Soybean Lipoxygenase

inferred← citeshttps://doi.org/10.1021/acs.biochem.5c00769openalex-snapshot

New Insight into Quantum Mechanical Hydrogen Tunneling in Enzymes

inferred← citeshttps://doi.org/10.1021/acs.biochem.8b00201openalex-snapshot

Promoting Vibrations and the Function of Enzymes. Emerging Theoretical and Experimental Convergence

inferred← citeshttps://doi.org/10.1021/acs.biochem.8b00536openalex-snapshot

Primary Deuterium Kinetic Isotope Effects: A Probe for the Origin of the Rate Acceleration for Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase

inferred← citeshttps://doi.org/10.1021/acs.biochem.8b01167openalex-snapshot

Probing the Electrostatic and Steric Requirements for Substrate Binding in Human Platelet-Type 12-Lipoxygenase

inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00467openalex-snapshot

Kinetic Characterization of the C–H Activation Step for the Lipoxygenase from the Pathogenic Fungus Magnaporthe oryzae: Impact of N-Linked Glycosylation

inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00574openalex-snapshot

Replication of the Enzymatic Temperature Dependency of the Primary Hydride Kinetic Isotope Effects in Solution: Caused by the Protein-Controlled Rigidity of the Donor–Acceptor Centers?

inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00732openalex-snapshot

Temperature-Independent Kinetic Isotope Effects as Evidence for a Marcus-like Model of Hydride Tunneling in Phosphite Dehydrogenase

inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00861openalex-snapshot

The Soybean Lipoxygenase–Substrate Complex: Correlation between the Properties of Tunneling-Ready States and ENDOR-Detected Structures of Ground States

inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00254openalex-snapshot

Coordination-Induced Bond Weakening

inferred← citeshttps://doi.org/10.1021/acs.chemrev.7b00650openalex-snapshot

Same Substrate, Many Reactions: Oxygen Activation in Flavoenzymes

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c04654openalex-snapshot

Comparing the Thermodynamic Properties and Reactivity of Fe III - and Mn III –Hydroxo Complexes

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01287openalex-snapshot

Large-Scale Modeling of Proton-Coupled Electron Transfer Based on Block-Localized Kohn–Sham Orbitals

inferred← citeshttps://doi.org/10.1021/acs.joc.1c00497openalex-snapshot

Direct Correlation between Donor–Acceptor Distance and Temperature Dependence of Kinetic Isotope Effects in Hydride-Tunneling Reactions of NADH/NAD+ Analogues

inferred← citeshttps://doi.org/10.1021/acs.joc.3c02562openalex-snapshot

Structural Effects on the Temperature Dependence of Hydride Kinetic Isotope Effects of the NADH/NAD+ Model Reactions in Acetonitrile: Charge-Transfer Complex Tightness Is a Key

inferred← citeshttps://doi.org/10.1021/acs.joc.5c02302openalex-snapshot

Large Temperature Dependence of Large Kinetic Isotope Effects of Multistep Hydride Reduction of p -Chloranil by NADH Models in Acetonitrile: Proton Tunneling within Loose Radical Ion-Pairs

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c03748openalex-snapshot

Deprotonation of Guanine Radical Cation G•+ Mediated by the Protonated Water Cluster

inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05879openalex-snapshot

Probing Hydrogen-Bonding Interactions within Phenol-Benzimidazole Proton-Coupled Electron Transfer Model Complexes with Cryogenic Ion Vibrational Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06065openalex-snapshot

Solvent Effects on the Temperature Dependence of Hydride Kinetic Isotope Effects: Correlation to the Donor–Acceptor Distances

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03407openalex-snapshot

Resource Optimization for Quantum Dynamics with Tensor Networks: Quantum and Classical Algorithms

inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10337openalex-snapshot

Quantum Mechanical Enhancement of Rate Constants and Kinetic Isotope Effects for Water-Mediated Proton Transfer in a Model Biological System

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00539openalex-snapshot

Proton-Coupled Electron Transfer and the “Linear Approximation” for Coupling to the Donor–Acceptor Distance Fluctuations

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00172openalex-snapshot

Quantum Suppression of Intramolecular Deuterium Kinetic Isotope Effects in a Pericyclic Hydrogen Transfer Reaction

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b09655openalex-snapshot

Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05725openalex-snapshot

Role of Protein Motions in Catalysis by Formate Dehydrogenase

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c02851openalex-snapshot

Understanding the Large Kinetic Isotope Effect of Hydrogen Tunneling in Condensed Phases by Using Double-Well Model Systems

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c08857openalex-snapshot

Mechanism of Side Chain-Controlled Proton Conductivity in Bioinspired Peptidic Nanostructures

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06822openalex-snapshot

Assessing Thermal Response of Redox Conduction for Anti -Arrhenius Kinetics in a Microbial Cytochrome Nanowire

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b02385openalex-snapshot

Active Site Dynamical Effects in the Hydrogen Transfer Rate-limiting Step in the Catalysis of Linoleic Acid by Soybean Lipoxygenase-1 (SLO-1): Primary and Secondary Isotope Contributions

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b02927openalex-snapshot

Theoretical Study of Proton Coupled Electron Transfer Reactions: The Effect of Hydrogen Bond Bending Motion

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b01601openalex-snapshot

Born–Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b05885openalex-snapshot

Proton-Coupled Electron Transfer in a Series of Ruthenium-Linked Tyrosines with Internal Bases: Evaluation of a Tunneling Model for Experimental Temperature-Dependent Kinetics

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b10617openalex-snapshot

Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c02719openalex-snapshot

Donor–Acceptor Separation Augments Temperature Dependence of Kinetic Isotope Effects in NADH Model Hydride Transfer Reactions: Mimicking Enzyme versus Mutant Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b05570openalex-snapshot

Tunneling Kinetics and Nonadiabatic Proton-Coupled Electron Transfer in Proteins: The Effect of Electric Fields and Anharmonic Donor–Acceptor Interactions

inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b08426openalex-snapshot

Isotopic Labeling of Formate Dehydrogenase Perturbs the Protein Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c01913openalex-snapshot

Guiding a ProtonControlled Directionality in a Single Molecule

inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c01657openalex-snapshot

Computing Hydrogen Tunneling Splittings with Nuclear−Electronic Orbital Multireference Configuration Interaction

inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b01626openalex-snapshot

Computational Insights into Five- versus Six-Coordinate Iron Center in Ferrous Soybean Lipoxygenase

inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c00143openalex-snapshot

Computational Method for the Detection of Communication Pathways in Enzymes that Correlate with Experimentally Defined Thermal Activation Networks

inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b02945openalex-snapshot

Impact of Mutations on the Binding Pocket of Soybean Lipoxygenase: Implications for Proton-Coupled Electron Transfer

inferred← citeshttps://doi.org/10.1021/acs.orglett.0c02049openalex-snapshot

Substituent Effects on Temperature Dependence of Kinetic Isotope Effects in Hydride-Transfer Reactions of NADH/NAD+ Analogues in Solution: Reaction Center Rigidity Is the Key

inferred← citeshttps://doi.org/10.1021/acscatal.2c00257openalex-snapshot

Hydride Transfer Mechanism of Enzymatic Sugar Nucleotide C2 Epimerization Probed with a Loose-Fit CDP-Glucose Substrate

inferred← citeshttps://doi.org/10.1021/acscatal.4c00439openalex-snapshot

Identification of the Thermal Activation Network in Human 15-Lipoxygenase-2: Divergence from Plant Orthologs and Its Relationship to Hydrogen Tunneling Activation Barriers

inferred← citeshttps://doi.org/10.1021/acscatal.5b02889openalex-snapshot

Solvent-Slaved Motions in the Hydride Tunneling Reaction Catalyzed by Human Glycolate Oxidase

inferred← citeshttps://doi.org/10.1021/acscatal.7b00688openalex-snapshot

Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models

inferred← citeshttps://doi.org/10.1021/acscatal.8b01025openalex-snapshot

Uncovering the Relationship between the Change in Heat Capacity for Enzyme Catalysis and Vibrational Frequency through Isotope Effect Studies

inferred← citeshttps://doi.org/10.1021/acscatal.8b02810openalex-snapshot

Nonequivalence of Second Sphere “Noncatalytic” Residues in Pentaerythritol Tetranitrate Reductase in Relation to Local Dynamics Linked to H-Transfer in Reactions with NADH and NADPH Coenzymes

inferred← citeshttps://doi.org/10.1021/acscatal.9b05129openalex-snapshot

Rewiring the “Push-Pull” Catalytic Machinery of a Heme Enzyme Using an Expanded Genetic Code

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