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Reaction-Path Energetics and Kinetics of the Hydride Transfer Reaction Catalyzed by Dihydrofolate Reductase

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Catalytic Mechanism of Human T-Cell Leukemia Virus Type 1 Protease Investigated by Combined QM/MM Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00973openalex-snapshot

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions

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

CHARMM-GUI QM/MM Interfacer for a Quantum Mechanical and Molecular Mechanical (QM/MM) Simulation Setup: 1. Semiempirical Methods

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01487openalex-snapshot

Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00193openalex-snapshot

A Thermodynamic Cycle to Predict the Competitive Inhibition Outcomes of an Evolving Enzyme

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00247openalex-snapshot

Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00401openalex-snapshot

Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM Simulations

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00798openalex-snapshot

Accurate and Time-Efficient Condensed-Phase Free Energy Simulations with Reaction Specific Δ-Machine Learning Potentials in CHARMM

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00774openalex-snapshot

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

inferred← citeshttps://doi.org/10.1021/acs.joc.9b00412openalex-snapshot

Imbalanced Transition States from α-H/D and Remote β-Type N-CH/D Secondary Kinetic Isotope Effects on the NADH/NAD+ Analogues in Their Hydride Tunneling Reactions in Solution

inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c00477openalex-snapshot

Protein Dynamics and Enzymatic Catalysis

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c04085openalex-snapshot

Selective Protonation of Catalytic Dyad for γ-Secretase-Mediated Hydrolysis Revealed by Multiscale Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05385openalex-snapshot

Including Memory Friction in Single- and Two-State Quantum Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b06758openalex-snapshot

Isotopic Effects on Covalent Bond Confined in a Penetrable Sphere

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b11002openalex-snapshot

Nonequilibrium Relaxation of Conformational Dynamics Facilitates Catalytic Reaction in an Elastic Network Model of T7 DNA Polymerase

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c01507openalex-snapshot

Accelerating Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations with Stochastic Iso-Kinetic Nosé–Hoover Multiple Time Step Integrator in CHARMM

inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b05556openalex-snapshot

Effect of Asp122 Mutation on the Hydride Transfer in E. coli DHFR Demonstrates the Goldilocks of Enzyme Flexibility

inferred← citeshttps://doi.org/10.1021/acscatal.1c00417openalex-snapshot

Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid–Base Catalysis

inferred← citeshttps://doi.org/10.1021/acscatal.7b02823openalex-snapshot

Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”

inferred← citeshttps://doi.org/10.1021/acscatal.9b01250openalex-snapshot

Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/acscatal.9b02839openalex-snapshot

Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis

inferred← citeshttps://doi.org/10.1021/acsomega.3c09084openalex-snapshot

Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development

inferred← citeshttps://doi.org/10.1021/ar040199aopenalex-snapshot

Hydrogen Tunneling and Protein Motion in Enzyme Reactions

inferred← citeshttps://doi.org/10.1021/ar500319eopenalex-snapshot

The Importance of Ensemble Averaging in Enzyme Kinetics

inferred← citeshttps://doi.org/10.1021/bi0518242openalex-snapshot

Effects of a Distal Mutation on Active Site Chemistry

inferred← citeshttps://doi.org/10.1021/bi1007222openalex-snapshot

The Tail Wagging the Dog: Insights into Catalysis in R67 Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/bi100761xopenalex-snapshot

The Temperature Dependence of the Kinetic Isotope Effects of Dihydrofolate Reductase from Thermotoga maritima Is Influenced by Intersubunit Interactions

inferred← citeshttps://doi.org/10.1021/bi101648zopenalex-snapshot

Proton Transfer Facilitated by Ligand Binding. An Energetic Analysis of the Catalytic Mechanism of Trypanosoma cruzi Trans-Sialidase

inferred← citeshttps://doi.org/10.1021/bi2009618openalex-snapshot

Free Energy Study of the Catalytic Mechanism of Trypanosoma cruzitrans-Sialidase. From the Michaelis Complex to the Covalent Intermediate

inferred← citeshttps://doi.org/10.1021/bi201486fopenalex-snapshot

Flexibility, Diversity, and Cooperativity: Pillars of Enzyme Catalysis

inferred← citeshttps://doi.org/10.1021/bi301515jopenalex-snapshot

Catalytic Efficiency of Enzymes: A Theoretical Analysis

inferred← citeshttps://doi.org/10.1021/bi301559qopenalex-snapshot

Connecting Protein Conformational Dynamics with Catalytic Function As Illustrated in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/bi500984mopenalex-snapshot

Understanding the Reaction Mechanism and Intermediate Stabilization in Mammalian Serine Racemase Using Multiscale Quantum-Classical Simulations

inferred← citeshttps://doi.org/10.1021/bi700460copenalex-snapshot

The Reaction Mechanism of Paraoxon Hydrolysis by Phosphotriesterase from Combined QM/MM Simulations

inferred← citeshttps://doi.org/10.1021/bi701532ropenalex-snapshot

Crystal Structure of a Type II Dihydrofolate Reductase Catalytic Ternary Complex

inferred← citeshttps://doi.org/10.1021/bi701732aopenalex-snapshot

On the Relationship between Thermal Stability and Catalytic Power of Enzymes

inferred← citeshttps://doi.org/10.1021/bi800049zopenalex-snapshot

Free-Energy Landscape of Enzyme Catalysis

inferred← citeshttps://doi.org/10.1021/bi901790eopenalex-snapshot

Internal Proton Transfer in the External Pyridoxal 5′-Phosphate Schiff Base in Dopa Decarboxylase

inferred← citeshttps://doi.org/10.1021/ci5003069openalex-snapshot

Catalytic Mechanism of L,D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs

inferred← citeshttps://doi.org/10.1021/cr040427eopenalex-snapshot

Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis

inferred← citeshttps://doi.org/10.1021/cr050293kopenalex-snapshot

Mechanisms and Free Energies of Enzymatic Reactions

inferred← citeshttps://doi.org/10.1021/cr0503052openalex-snapshot

Computational and Theoretical Methods to Explore the Relation between Enzyme Dynamics and Catalysis

inferred← citeshttps://doi.org/10.1021/cr050308eopenalex-snapshot

Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions

inferred← citeshttps://doi.org/10.1021/cr050579popenalex-snapshot

Target-Related Applications of First Principles Quantum Chemical Methods in Drug Design

inferred← citeshttps://doi.org/10.1021/cr400400popenalex-snapshot

Hydrogen Tunneling in Enzymes and Biomimetic Models

inferred← citeshttps://doi.org/10.1021/cs5011162openalex-snapshot

Theoretical Study of the Free Energy Surface and Kinetics of the Hepatitis C Virus NS3/NS4A Serine Protease Reaction with the NS5A/5B Substrate. Does the Generally Accepted Tetrahedral Intermediate Really Exist?

inferred← citeshttps://doi.org/10.1021/cs501704fopenalex-snapshot

Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

inferred← citeshttps://doi.org/10.1021/ct100051aopenalex-snapshot

Transition-State Theory, Dynamics, and Narrow Time Scale Separation in the Rate-Promoting Vibrations Model of Enzyme Catalysis

inferred← citeshttps://doi.org/10.1021/ct1001686openalex-snapshot

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions

inferred← citeshttps://doi.org/10.1021/ct2004808openalex-snapshot

Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface

inferred← citeshttps://doi.org/10.1021/ct200874qopenalex-snapshot

Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/ct300235kopenalex-snapshot

Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/ct4009624openalex-snapshot

Reaction Path Force Matching: A New Strategy of Fitting Specific Reaction Parameters for Semiempirical Methods in Combined QM/MM Simulations

inferred← citeshttps://doi.org/10.1021/ct5000742openalex-snapshot

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

inferred← citeshttps://doi.org/10.1021/ct800239qopenalex-snapshot

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

inferred← citeshttps://doi.org/10.1021/ja031683wopenalex-snapshot

Tunneling and Coupled Motion in the Escherichia coli Dihydrofolate Reductase Catalysis

inferred← citeshttps://doi.org/10.1021/ja043320hopenalex-snapshot

How Enzyme Dynamics Helps Catalyze a Reaction in Atomic Detail: A Transition Path Sampling Study

inferred← citeshttps://doi.org/10.1021/ja053558lopenalex-snapshot

Conformational Substates Modulate Hydride Transfer in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/ja054170topenalex-snapshot

Nonperfect Synchronization of Reaction Center Rehybridization in the Transition State of the Hydride Transfer Catalyzed by Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/ja058826uopenalex-snapshot

Coupling between Protein and Reaction Dynamics in Enzymatic Processes: Application of Grote−Hynes Theory to Catechol O-Methyltransferase

inferred← citeshttps://doi.org/10.1021/ja061585lopenalex-snapshot

Hydride Transfer Reaction Catalyzed by Hyperthermophilic Dihydrofolate Reductase Is Dominated by Quantum Mechanical Tunneling and Is Promoted by Both Inter- and Intramonomeric Correlated Motions

inferred← citeshttps://doi.org/10.1021/ja066334ropenalex-snapshot

A Combined Quantum Mechanical and Molecular Mechanical Study of the Reaction Mechanism and α-Amino Acidity in Alanine Racemase

inferred← citeshttps://doi.org/10.1021/ja074222+openalex-snapshot

Molecular Dynamics Simulations of the Catalytic Pathway of a Cysteine Protease: A Combined QM/MM Study of Human Cathepsin K

inferred← citeshttps://doi.org/10.1021/ja0779607openalex-snapshot

Carbon−Deuterium Bonds as Probes of Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/ja205409vopenalex-snapshot

Self-Assembled Enzymatic Monolayer Directly Bound to a Gold Surface: Activity and Molecular Recognition Force Spectroscopy Studies

inferred← citeshttps://doi.org/10.1021/ja209425wopenalex-snapshot

Effects of the Donor–Acceptor Distance and Dynamics on Hydride Tunneling in the Dihydrofolate Reductase Catalyzed Reaction

inferred← citeshttps://doi.org/10.1021/ja408723aopenalex-snapshot

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

inferred← citeshttps://doi.org/10.1021/ja410519hopenalex-snapshot

Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/ja502673hopenalex-snapshot

Different Dynamical Effects in Mesophilic and Hyperthermophilic Dihydrofolate Reductases

inferred← citeshttps://doi.org/10.1021/ja800471fopenalex-snapshot

Deep Tunneling Dominates the Biologically Important Hydride Transfer Reaction from NADH to FMN in Morphinone Reductase

inferred← citeshttps://doi.org/10.1021/ja8087423openalex-snapshot

Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase

inferred← citeshttps://doi.org/10.1021/jacs.8b09089openalex-snapshot

Evolutionary Effects on Bound Substrate p K a in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp048565vopenalex-snapshot

Analysis of Electrostatics and Correlated Motions for Hydride Transfer in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp049529zopenalex-snapshot

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

inferred← citeshttps://doi.org/10.1021/jp051184copenalex-snapshot

Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by Escherichia coli Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp0520953openalex-snapshot

Activation Free Energy of Catechol O-Methyltransferase. Corrections to the Potential of Mean Force

inferred← citeshttps://doi.org/10.1021/jp054555yopenalex-snapshot

On the Ionization State of the Substrate in the Active Site of Glutamate Racemase. A QM/MM Study about the Importance of Being Zwitterionic

inferred← citeshttps://doi.org/10.1021/jp056939uopenalex-snapshot

Freezing a Single Distal Motion in Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp0605956openalex-snapshot

Comparison of Coupled Motions in Escherichia coli and Bacillus subtilis Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp066263iopenalex-snapshot

Enzyme Dynamics and Tunneling Enhanced by Compression in the Hydrogen Abstraction Catalyzed by Soybean Lipoxygenase-1

inferred← citeshttps://doi.org/10.1021/jp071589sopenalex-snapshot

H and Other Transfers in Enzymes and in Solution: Theory and Computations, a Unified View. 2. Applications to Experiment and Computations

inferred← citeshttps://doi.org/10.1021/jp1072457openalex-snapshot

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

inferred← citeshttps://doi.org/10.1021/jp108579topenalex-snapshot

An Electronic Structure Perspective of the Promoter Modes in Proton Transfer Reactions

inferred← citeshttps://doi.org/10.1021/jp402071mopenalex-snapshot

Entropic Mechanism of Allosteric Communication in Conformational Transitions of Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp402727bopenalex-snapshot

Quantum Confinement of the Covalent Bond beyond the Born–Oppenheimer Approximation

inferred← citeshttps://doi.org/10.1021/jp412294ropenalex-snapshot

Unraveling the Differences of the Hydrolytic Activity of Trypanosoma cruzi trans -Sialidase and Trypanosoma rangeli Sialidase: A Quantum Mechanics–Molecular Mechanics Modeling Study

inferred← citeshttps://doi.org/10.1021/jp505746xopenalex-snapshot

Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

inferred← citeshttps://doi.org/10.1021/jp5059963openalex-snapshot

Free Energy Simulations of Active-Site Mutants of Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp506373qopenalex-snapshot

Evolution Alters the Enzymatic Reaction Coordinate of Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1021/jp511147bopenalex-snapshot

Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods

inferred← citeshttps://doi.org/10.1021/jp512860ropenalex-snapshot

A QM/MM Free Energy Study of the Oxidation Mechanism of Dihydroorotate Dehydrogenase (Class 1A) fromLactococcus lactis

inferred← citeshttps://doi.org/10.1021/jp810363kopenalex-snapshot

Computational Approach for Ranking Mutant Enzymes According to Catalytic Reaction Rates

inferred← citeshttps://doi.org/10.1021/jp901709fopenalex-snapshot

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

inferred← citeshttps://doi.org/10.1021/jp9077213openalex-snapshot

Computational Identification of Slow Conformational Fluctuations in Proteins

inferred← citeshttps://doi.org/10.1038/nchembio.202openalex-snapshot

Enzymatic transition states and dynamic motion in barrier crossing

inferred← citeshttps://doi.org/10.1038/s42003-018-0236-yopenalex-snapshot

The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release

inferred← citeshttps://doi.org/10.1039/9781788010139-00108openalex-snapshot

Computational Enzymology: Modelling Biological Catalysts

inferred← citeshttps://doi.org/10.1039/9781847559975-00036openalex-snapshot

Quantum Catalysis in Enzymes

inferred← citeshttps://doi.org/10.1039/9781847559975-00079openalex-snapshot

Selected Theoretical Models and Computational Methods for Enzymatic Tunnelling

inferred← citeshttps://doi.org/10.1039/9781847559975-00179openalex-snapshot

Direct Methods for the Analysis of Quantum-Mechanical Tunnelling: Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1039/b609622kopenalex-snapshot

Computational studies of enzyme mechanism: linking theory with experiment in the analysis of enzymic H-tunnelling

inferred← citeshttps://doi.org/10.1039/c0cc02988bopenalex-snapshot

The effect of active-site isoleucine to alanine mutation on the DHFR catalyzed hydride-transfer

inferred← citeshttps://doi.org/10.1039/c5cp00614gopenalex-snapshot

Nuclear quantum tunnelling in enzymatic reactions – an enzymologist's perspective

inferred← citeshttps://doi.org/10.1039/c5cp00794aopenalex-snapshot

Protein motions and dynamic effects in enzyme catalysis

inferred← citeshttps://doi.org/10.1039/c5cp01239bopenalex-snapshot

The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism

inferred← citeshttps://doi.org/10.1039/c5cp02016fopenalex-snapshot

Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study

inferred← citeshttps://doi.org/10.1039/c5ra05472aopenalex-snapshot

Chloroquinoline–acetamide hybrids: a promising series of potential antiprotozoal agents

inferred← citeshttps://doi.org/10.1039/c7cp01458aopenalex-snapshot

Increased substrate affinity in the Escherichia coli L28R dihydrofolate reductase mutant causes trimethoprim resistance

inferred← citeshttps://doi.org/10.1039/c7cs00602kopenalex-snapshot

Variational transition state theory: theoretical framework and recent developments

inferred← citeshttps://doi.org/10.1039/c9fd00044eopenalex-snapshot

What are the signatures of tunnelling in enzyme-catalysed reactions?

inferred← citeshttps://doi.org/10.1039/d0cp00131gopenalex-snapshot

Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A

inferred← citeshttps://doi.org/10.1042/bj20051464openalex-snapshot

Coupling of protein motions and hydrogen transfer during catalysis byEscherichia colidihydrofolate reductase

inferred← citeshttps://doi.org/10.1042/bst0370349openalex-snapshot

Probing coupled motions in enzymatic hydrogen tunnelling reactions

inferred← citeshttps://doi.org/10.1055/s-0043-1775413openalex-snapshot

2-Benzimidazolamine-Acetamide Derivatives as Antibacterial Agents: Synthesis, ADMET, Molecular Docking, and Molecular Simulation Studies

inferred← citeshttps://doi.org/10.1063/1.1946740openalex-snapshot

Quantum-instanton evaluation of the kinetic isotope effects

inferred← citeshttps://doi.org/10.1063/1.4990515openalex-snapshot

Mixed quantum-classical simulation of the hydride transfer reaction catalyzed by dihydrofolate reductase based on a mapped system-harmonic bath model

inferred← citeshttps://doi.org/10.1063/5.0254255openalex-snapshot

Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity

inferred← citeshttps://doi.org/10.1073/pnas.0408343102openalex-snapshot

Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase

inferred← citeshttps://doi.org/10.1073/pnas.0606976103openalex-snapshot

Coordinated effects of distal mutations on environmentally coupled tunneling in dihydrofolate reductase

inferred← citeshttps://doi.org/10.1073/pnas.0704304104openalex-snapshot

Reaction coordinate of an enzymatic reaction revealed by transition path sampling

inferred← citeshttps://doi.org/10.1073/pnas.1106397108openalex-snapshot

Dynamics and dissipation in enzyme catalysis

inferred← citeshttps://doi.org/10.1073/pnas.1312437110openalex-snapshot

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

inferred← citeshttps://doi.org/10.1073/pnas.1710820114openalex-snapshot

Quantifying the limits of transition state theory in enzymatic catalysis

inferred← citeshttps://doi.org/10.1074/jbc.m111.272187openalex-snapshot

Tetrahydrofolate Recognition by the Mitochondrial Folate Transporter

inferred← citeshttps://doi.org/10.1074/jbc.m117.777136openalex-snapshot

The role of the Met20 loop in the hydride transfer in Escherichia coli dihydrofolate reductase

inferred← citeshttps://doi.org/10.1080/00268976.2012.655337openalex-snapshot

Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration

inferred← citeshttps://doi.org/10.1080/01442350903495417openalex-snapshot

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods

inferred← citeshttps://doi.org/10.1080/07391102.2026.2672099openalex-snapshot

Substrates reconfigure picosecond electric field fluctuations in dihydrofolate reductase

inferred← citeshttps://doi.org/10.1080/14756360600721075openalex-snapshot

A kinetic, modeling and mechanistic re-analysis of thymidine phosphorylase and some related enzymes

inferred← citeshttps://doi.org/10.1093/molbev/msz086openalex-snapshot

High-Order Epistasis in Catalytic Power of Dihydrofolate Reductase Gives Rise to a Rugged Fitness Landscape in the Presence of Trimethoprim Selection

inferred← citeshttps://doi.org/10.1098/rsif.2008.0068.focusopenalex-snapshot

The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer

inferred← citeshttps://doi.org/10.1098/rstb.2006.1865openalex-snapshot

Protein motions during catalysis by dihydrofolate reductases

inferred← citeshttps://doi.org/10.1098/rstb.2006.1869openalex-snapshot

Hydride transfer catalysed by Escherichia coli and Bacillus subtilis dihydrofolate reductase: coupled motions and distal mutations

inferred← citeshttps://doi.org/10.1098/rstb.2006.1871openalex-snapshot

The role of enzyme dynamics and tunnelling in catalysing hydride transfer: studies of distal mutants of dihydrofolate reductase

inferred← citeshttps://doi.org/10.1098/rstb.2006.1877openalex-snapshot

Protein dynamics and catalysis: the problems of transition state theory and the subtlety of dynamic control

inferred← citeshttps://doi.org/10.1110/ps.062724307openalex-snapshot

Conformational change of the methionine 20 loop of Escherichia coli dihydrofolate reductase modulates pK a of the bound dihydrofolate

inferred← citeshttps://doi.org/10.1111/j.1742-4658.2009.07121.xopenalex-snapshot

Structural and mechanistic aspects of flavoproteins: probes of hydrogen tunnelling

inferred← citeshttps://doi.org/10.1126/science.1088172openalex-snapshot

How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

inferred← citeshttps://doi.org/10.1126/science.1198542openalex-snapshot

A Dynamic Knockout Reveals That Conformational Fluctuations Influence the Chemical Step of Enzyme Catalysis

inferred← citeshttps://doi.org/10.1146/annurev.biochem.75.103004.142800openalex-snapshot

Relating Protein Motion to Catalysis

inferred← citeshttps://doi.org/10.1186/1475-2859-5-2openalex-snapshot

Enzymes: An integrated view of structure, dynamics and function

inferred← citeshttps://doi.org/10.1201/9781420028027-32openalex-snapshot

Kinetic Isotope Effects as Probes for Hydrogen Tunneling in Enzyme Catalysis

inferred← citeshttps://doi.org/10.1201/9781420028027.ch19openalex-snapshot

Kinetic Isotope Effects for Proton-Coupled Electron Transfer Reactions

inferred← citeshttps://doi.org/10.1201/9781420028027.ch25openalex-snapshot

Solution and Computational Studies of Kinetic Isotope Effects in Flavoprotein and Quinoprotein Catalyzed Substrate Oxidations as Probes of Enzymic Hydrogen Tunneling and Mechanism

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