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A Perspective on Enzyme Catalysis

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What this work says

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

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Molecular dynamics simulations of human carbonic anhydrase II: Insight into experimental results and the role of solvation

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Turning Points in Catalysis

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Synthesen in der Zuckergruppe II

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Development of an Internally Quenched Fluorescent Substrate forEscherichia coliLeader Peptidase

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Collective Motions in HIV-1 Reverse Transcriptase: Examination of Flexibility and Enzyme Function

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Universally conserved positions in protein folds: reading evolutionary signals about stability, folding kinetics and function

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Evolution of function in protein superfamilies, from a structural perspective 1 1Edited by A. R. Fersht

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Transition States of Biochemical Processes

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A common motif in G-protein-coupled seven transmembrane helix receptors

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Roles of classical dynamics and quantum dynamics on activated processes occurring in liquids

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Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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HCl acid ionization in water: A theoretical molecular modeling

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Dynamical theory of proton tunneling transfer rates in solution: general formulation

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Electron transfers in chemistry and biology

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Can homologous proteins evolve different enzymatic activities?

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Vibrationally enhanced tunneling as a mechanism for enzymatic hydrogen transfer

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Role of Conformational Fluctuations in the Enzymatic Reaction of HIV-1 Protease

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Evolution of Enzymes in Metabolism: A Network Perspective

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The Discovery of the Mechanisms of Enzyme Action, 1947–1963

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Probing protein dynamics using temperature jump relaxation spectroscopy

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Catalysis by enzyme conformational change as illustrated by orotidine 5′-monophosphate decarboxylase

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Structural classification of proteins: new superfamilies

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Stretching exercises — flexibility in dihydrofolate reductase catalysis

inferredcites →https://doi.org/10.1016/s1367-5931(98)80091-4openalex-snapshot

Mechanistically diverse enzyme superfamilies: the importance of chemistry in the evolution of catalysis

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Protein evolution by molecular breeding

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Dynamics of Proteins and Nucleic Acids

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A View at the Millennium: the Efficiency of Enzymatic Catalysis

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The Incorporation of Quantum Effects in Enzyme Kinetics Modeling

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Dynamics of the Dihydrofolate Reductase-Folate Complex: Catalytic Sites and Regions Known To Undergo Conformational Change Exhibit Diverse Dynamical Features

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Chemical Basis for Enzyme Catalysis

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Transition State Structure of Purine Nucleoside Phosphorylase and Principles of Atomic Motion in Enzymatic Catalysis,

inferredcites →https://doi.org/10.1021/bi00387a052openalex-snapshot

Construction and evaluation of the kinetic scheme associated with dihydrofolate reductase from Escherichia coli

inferredcites →https://doi.org/10.1021/bi010621kopenalex-snapshot

Backbone Dynamics in Dihydrofolate Reductase Complexes: Role of Loop Flexibility in the Catalytic Mechanism

inferredcites →https://doi.org/10.1021/bi0121860openalex-snapshot

Insights into the Structure and Dynamics of the Dinuclear Zinc β-Lactamase Site from Bacteroides fragilis

inferredcites →https://doi.org/10.1021/bi020598iopenalex-snapshot

Conformational Dynamics along an Enzymatic Reaction Pathway: Thymidylate Synthase, “the Movie”

inferredcites →https://doi.org/10.1021/bi0260839openalex-snapshot

Multiple Conformational Changes in Enzyme Catalysis

inferredcites →https://doi.org/10.1021/bi026369dopenalex-snapshot

Coupling Interactions of Distal Residues Enhance Dihydrofolate Reductase Catalysis: Mutational Effects on Hydride Transfer Rates

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Impact of Enzyme Motion on Activity

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Catalysis by Entropic Guidance from Enzymes

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Loop and Subdomain Movements in the Mechanism of Escherichia coli Dihydrofolate Reductase: Crystallographic Evidence,

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General acid-base catalysis of complex reactions in water

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Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutions

inferredcites →https://doi.org/10.1021/ja001476lopenalex-snapshot

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

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Kinetics and Mechanism of the Hydrolysis of 2-Acetyl-3,4-dimethylthiazolium Ion1

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Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

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

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How Much Do Enzymes Really Gain by Restraining Their Reacting Fragments?

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The Effect of Geminal Substitution Ring Size and Rotamer Distribution on the Intramolecular Nucleophilic Catalysis of the Hydrolysis of Monophenyl Esters of Dibasic Acids and the Solvolysis of the Intermediate Anhydrides

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Effect of Mutation on Enzyme Motion in Dihydrofolate Reductase

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Spontaneous Hydrolysis of Ionized Phosphate Monoesters and Diesters and the Proficiencies of Phosphatases and Phosphodiesterases as Catalysts

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The Temperature Dependence of Enzyme Rate Enhancements

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Protein Dynamics in Enzymatic Catalysis: Exploration of Dihydrofolate Reductase

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Large Scale ab Initio Quantum Chemical Calculation of the Intermediates in the Soluble Methane Monooxygenase Catalytic Cycle

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Evidence for Quantum Mechanical Tunneling in the Coupled Cobalt−Carbon Bond Homolysis−Substrate Radical Generation Reaction Catalyzed by Methylmalonyl-CoA Mutase

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Energetics and Dynamics of Enzymatic Reactions

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Nuclear Quantum Effects and Enzyme Dynamics in Dihydrofolate Reductase Catalysis

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Promoting Modes and Demoting Modes in Enzyme-Catalyzed Proton Transfer Reactions: A Study of Models and Realistic Systems

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Curve Crossing Formulation for Proton Transfer Reactions in Solution

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Contemporary Issues in Electron Transfer Research

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Aspects of Protein Reaction Dynamics: Deviations from Simple Behavior

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Nature of Forces between Large Molecules of Biological Interest*

inferredcites →https://doi.org/10.1038/204342a0openalex-snapshot

Mechanism of Enzyme Catalysis

inferredcites →https://doi.org/10.1038/206757a0openalex-snapshot

Structure of Hen Egg-White Lysozyme: A Three-dimensional Fourier Synthesis at 2 Å Resolution

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Enzyme catalysis: not different, just better

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The structure of the protein universe and genome evolution

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A perspective on biological catalysis

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Stereochemistry of reduction of folic acid using dihydrofolate reductase

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Introductory lecture: what are enzyme structures telling us?

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Simulation analysis of triose phosphate isomerase: conformational transition and catalysis

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A new conceptual framework for enzyme catalysis

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Barrier passage and protein dynamics in enzymatically catalyzed reactions

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Environmentally coupled hydrogen tunneling

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A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases

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Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

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Dynamics of Proteins and Nucleic Acids

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Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water

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Proton transfer in solution: Molecular dynamics with quantum transitions

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Network of coupled promoting motions in enzyme catalysis

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Identifying residue–residue clashes in protein hybrids by using a second-order mean-field approach

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Correlated motion and the effect of distal mutations in dihydrofolate reductase

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Interaction of dihydrofolate reductase with methotrexate: Ensemble and single-molecule kinetics

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Binding sites in Escherichia coli dihydrofolate reductase communicate by modulating the conformational ensemble

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Energetics of enzyme catalysis.

inferredcites →https://doi.org/10.1073/pnas.81.2.444openalex-snapshot

Dynamics of enzymatic reactions.

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Alternative view of enzyme reactions.

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Effect of protein dynamics on biological electron transfer

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Conformation gating as a mechanism for enzyme specificity

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Conversion of cucumber linoleate 13-lipoxygenase to a 9-lipoxygenating species by site-directed mutagenesis

inferredcites →https://doi.org/10.1073/pnas.97.10.5095openalex-snapshot

DNA polymerase active site is highly mutable: Evolutionary consequences

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Can allosteric regulation be predicted from structure?

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Evolutionary Divergence of Substrate Specificity within the Chymotrypsin-like Serine Protease Fold

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Understanding Enzyme Superfamilies

inferredcites →https://doi.org/10.1074/jbc.273.41.26257openalex-snapshot

Solvation, Reorganization Energy, and Biological Catalysis

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Single-molecule Enzymology

inferredcites →https://doi.org/10.1074/jbc.274.4.2344openalex-snapshot

Redesigning the Substrate Specificity of an Enzyme by Cumulative Effects of the Mutations of Non-active Site Residues

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Concluding remarks

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The role of the conserved Lys68*:Glu265 intersubunit salt bridge in aspartate aminotransferase kinetics: Multiple forced covariant amino acid substitutions in natural variants

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Persistently conserved positions in structurally similar, sequence dissimilar proteins: Roles in preserving protein fold and function

inferredcites →https://doi.org/10.1126/science.1066176openalex-snapshot

Enzyme Dynamics During Catalysis

inferredcites →https://doi.org/10.1126/science.2646716openalex-snapshot

Hydrogen Tunneling in Enzyme Reactions

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Mapping the Protein Universe

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Evolutionarily Conserved Pathways of Energetic Connectivity in Protein Families

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Rate Theories and Puzzles of Hemeprotein Kinetics

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A Proficient Enzyme

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Conformational Flexibility of Enzyme Active Sites

inferredcites →https://doi.org/10.1139/cjc-77-5-6-1085openalex-snapshot

Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis

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Gas-phase reactions of anions with halogenated methanes at 297 ± 2 K

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The Catalytic and Regulatory Properties of Enzymes

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Some Pertinent Aspects of Mechanism as Determined with Small Molecules

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Modified Agar Stabilized Pickering Emulsion as a Recyclable Bio-Catalytic Microreactor for Enzymatic Synthesis of Hexyl Hexanoate

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Protein Motifs Using Random Matrix Theory

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Understanding Enzyme Catalysis Using Computer Simulation

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Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase

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Current Electrospray Mass Spectrometry: An Overview. Part B . Analyte Charging

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Catalytic Antibodies (Abzymes), Synthetic

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Metalloproteinases, Biophysics and Chemistry of

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Enzymology

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Enzyme Engineering and Technology

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Time‐Dependent (“Mechanical”), Nonbiological Catalysis. 3. A Readily Prepared, Convergent, Oxygen‐Reduction Electrocatalyst

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A Conceptual Description of Energy‐Dependent (“Thermodynamic”) and Time‐Dependent (“Mechanical”) Processes in Chemistry and Catalysis

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Unifying the Many Theories of Enzymatic Catalysis. Theories of Enzymatic Catalysis Fall into Two Camps: Energy‐Dependent (“Thermodynamic”) and Time‐Dependent (“Mechanical”) Catalysis

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Microfluidic Devices for Studying Kinetics

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Computational Approaches to Understanding Enzymes

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Metal Complexes as Enzyme Inhibitors and Catalysts in Living Cells

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Glycosides

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Dynamic Self‐Assembly Encodes A Tri‐stable Au–TiO2 Photocatalyst

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“Enzyme‐Like” Spatially Fixed Polyhydroxyl Microenvironment‐Activated Hydrochromic Molecular Switching for Naked Eye Detection of ppm Level Humidity

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Forced Peptide Synthesis in Nanoscale Confinement under Elastomeric Stamps

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Molecular Dynamics Simulations of Protein G Challenge NMR‐Derived Correlated Backbone Motions

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Biomolekulare Modellierung: Ziele, Probleme, Perspektiven

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Are Environmentally Coupled Enzymatic Hydrogen Tunneling Reactions Influenced by Changes in Solution Viscosity?

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Barrier Compression Enhances an Enzymatic Hydrogen‐Transfer Reaction

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Solvent‐Slaved Protein Motions Accompany Proton but Not Hydride Tunneling in Light‐Activated Protochlorophyllide Oxidoreductase

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Enzymkatalyse “in neuem Licht”

inferred← citeshttps://doi.org/10.1002/ange.201102762openalex-snapshot

Verstärkung der Bindung an das Proteinrückgrat – ein fruchtbares Konzept gegen die Arzneimittelresistenz von HIV

inferred← citeshttps://doi.org/10.1002/ange.201508571openalex-snapshot

Interface Engineering in Two‐Dimensional Heterostructures: Towards an Advanced Catalyst for Ullmann Couplings

inferred← citeshttps://doi.org/10.1002/ange.201701306openalex-snapshot

Transforming a Stable Amide into a Highly Reactive One: Capturing the Essence of Enzymatic Catalysis

inferred← citeshttps://doi.org/10.1002/ange.201702363openalex-snapshot

Bedeutung der inhärenten Substratreaktivität bei enzymvermittelten Cyclisierungen/Umlagerungen von Carbokationen

inferred← citeshttps://doi.org/10.1002/ange.201814729openalex-snapshot

Adenine Components in Biomimetic Metal–Organic Frameworks for Efficient CO2 Photoconversion

inferred← citeshttps://doi.org/10.1002/ange.202011687openalex-snapshot

Die größenbeschleunigte kinetische Racematspaltung sekundärer Alkohole

inferred← citeshttps://doi.org/10.1002/ange.202016880openalex-snapshot

A Genetically Encoded Two‐Dimensional Infrared Probe for Enzyme Active‐Site Dynamics

inferred← citeshttps://doi.org/10.1002/ange.202111893openalex-snapshot

Functional Porphyrinic Metal–Organic Framework as a New Class of Heterogeneous Halogen‐Bond‐Donor Catalyst

inferred← citeshttps://doi.org/10.1002/ange.202212083openalex-snapshot

Π–Π Stacking Complex Induces Three‐Component Coupling Reactions To Synthesize Functionalized Amines

inferred← citeshttps://doi.org/10.1002/ange.202308089openalex-snapshot

Turning on Asymmetric Catalysis of Achiral Metal‐Organic Frameworks by Imparting Chiral Microenvironment

inferred← citeshttps://doi.org/10.1002/ange.202312597openalex-snapshot

Late‐Stage Halogenation of Peptides, Drugs and (Hetero)aromatic Compounds with a Nucleophilic Hydrazide Catalyst

inferred← citeshttps://doi.org/10.1002/ange.202412643openalex-snapshot

Chiral Ligand‐Decorated Rhodium Nanoparticles Incorporated in Covalent Organic Framework for Asymmetric Catalysis

inferred← citeshttps://doi.org/10.1002/ange.202421062openalex-snapshot

Investigating Interaction Dynamics of an Enantioselective Peptide‐Catalyzed Acylation Reaction

inferred← citeshttps://doi.org/10.1002/ange.202500546openalex-snapshot

Interfacial Lithium Cations Catalyze Biomimetic Aerobic Oxygenation via Short‐Range Electrostatic Interaction

inferred← citeshttps://doi.org/10.1002/ange.202500646openalex-snapshot

Single‐Crystal‐to‐Single‐Crystal Synthesis of a Polymer in Two Distinct Topologies

inferred← citeshttps://doi.org/10.1002/ange.202513754openalex-snapshot

Covalent Organic Framework Nanohydrogel‐Based Oxidase‐Mimicking Nanozyme for Photocatalytic Antibacterial Therapy

inferred← citeshttps://doi.org/10.1002/ange.5181076openalex-snapshot

Spatial Orientation‐Dependent Double Hydrogen Bond/Photoredox Cooperative Catalysis in Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1002/ange.6707086openalex-snapshot

Photocatalytic Cascade Nitrogen Fixation for Selective Purification of Methane‐Rich Coal‐Bed Gas Over a Bimetallic MOF

inferred← citeshttps://doi.org/10.1002/ange.7176356openalex-snapshot

Single Crystals of Double‐Stranded, Entwined, Helical Metallopolymers With Hexanuclear Zirconium Knots Achieved by Linker Conformation Engineering

inferred← citeshttps://doi.org/10.1002/anie.200400650openalex-snapshot

In the Golden Age of Organocatalysis

inferred← citeshttps://doi.org/10.1002/anie.200460271openalex-snapshot

Forced Peptide Synthesis in Nanoscale Confinement under Elastomeric Stamps

inferred← citeshttps://doi.org/10.1002/anie.200461325openalex-snapshot

Towards a Rational Design of Antibody Catalysts through Computational Chemistry

inferred← citeshttps://doi.org/10.1002/anie.200462957openalex-snapshot

Molecular Dynamics Simulations of Protein G Challenge NMR‐Derived Correlated Backbone Motions

inferred← citeshttps://doi.org/10.1002/anie.200502530openalex-snapshot

Why Are Proteins Charged? Networks of Charge–Charge Interactions in Proteins Measured by Charge Ladders and Capillary Electrophoresis

inferred← citeshttps://doi.org/10.1002/anie.200502655openalex-snapshot

Biomolecular Modeling: Goals, Problems, Perspectives

inferred← citeshttps://doi.org/10.1002/anie.200704484openalex-snapshot

Are Environmentally Coupled Enzymatic Hydrogen Tunneling Reactions Influenced by Changes in Solution Viscosity?

inferred← citeshttps://doi.org/10.1002/anie.200805502openalex-snapshot

Barrier Compression Enhances an Enzymatic Hydrogen‐Transfer Reaction

inferred← citeshttps://doi.org/10.1002/anie.200900086openalex-snapshot

Solvent‐Slaved Protein Motions Accompany Proton but Not Hydride Tunneling in Light‐Activated Protochlorophyllide Oxidoreductase

inferred← citeshttps://doi.org/10.1002/anie.200900840openalex-snapshot

Enzyme Catalysis “Reilluminated”

inferred← citeshttps://doi.org/10.1002/anie.201102762openalex-snapshot

Enhancing Protein Backbone Binding—A Fruitful Concept for Combating Drug‐Resistant HIV

inferred← citeshttps://doi.org/10.1002/anie.201508571openalex-snapshot

Interface Engineering in Two‐Dimensional Heterostructures: Towards an Advanced Catalyst for Ullmann Couplings

inferred← citeshttps://doi.org/10.1002/anie.201701306openalex-snapshot

Transforming a Stable Amide into a Highly Reactive One: Capturing the Essence of Enzymatic Catalysis

inferred← citeshttps://doi.org/10.1002/anie.201702363openalex-snapshot

Importance of Inherent Substrate Reactivity in Enzyme‐Promoted Carbocation Cyclization/Rearrangements

inferred← citeshttps://doi.org/10.1002/anie.201814729openalex-snapshot

Adenine Components in Biomimetic Metal–Organic Frameworks for Efficient CO2 Photoconversion

inferred← citeshttps://doi.org/10.1002/anie.202011687openalex-snapshot

The Size‐Accelerated Kinetic Resolution of Secondary Alcohols

inferred← citeshttps://doi.org/10.1002/anie.202016880openalex-snapshot

A Genetically Encoded Two‐Dimensional Infrared Probe for Enzyme Active‐Site Dynamics

inferred← citeshttps://doi.org/10.1002/anie.202111893openalex-snapshot

Functional Porphyrinic Metal–Organic Framework as a New Class of Heterogeneous Halogen‐Bond‐Donor Catalyst

inferred← citeshttps://doi.org/10.1002/anie.202212083openalex-snapshot

Π–Π Stacking Complex Induces Three‐Component Coupling Reactions To Synthesize Functionalized Amines

inferred← citeshttps://doi.org/10.1002/anie.202308089openalex-snapshot

Turning on Asymmetric Catalysis of Achiral Metal‐Organic Frameworks by Imparting Chiral Microenvironment

inferred← citeshttps://doi.org/10.1002/anie.202312597openalex-snapshot

Late‐Stage Halogenation of Peptides, Drugs and (Hetero)aromatic Compounds with a Nucleophilic Hydrazide Catalyst

inferred← citeshttps://doi.org/10.1002/anie.202412643openalex-snapshot

Chiral Ligand‐Decorated Rhodium Nanoparticles Incorporated in Covalent Organic Framework for Asymmetric Catalysis

inferred← citeshttps://doi.org/10.1002/anie.202421062openalex-snapshot

Investigating Interaction Dynamics of an Enantioselective Peptide‐Catalyzed Acylation Reaction

inferred← citeshttps://doi.org/10.1002/anie.202500546openalex-snapshot

Interfacial Lithium Cations Catalyze Biomimetic Aerobic Oxygenation via Short‐Range Electrostatic Interaction

inferred← citeshttps://doi.org/10.1002/anie.202500646openalex-snapshot

Single‐Crystal‐to‐Single‐Crystal Synthesis of a Polymer in Two Distinct Topologies

inferred← citeshttps://doi.org/10.1002/anie.202513754openalex-snapshot

Covalent Organic Framework Nanohydrogel‐Based Oxidase‐Mimicking Nanozyme for Photocatalytic Antibacterial Therapy

inferred← citeshttps://doi.org/10.1002/anie.5181076openalex-snapshot

Spatial Orientation‐Dependent Double Hydrogen Bond/Photoredox Cooperative Catalysis in Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1002/anie.6707086openalex-snapshot

Photocatalytic Cascade Nitrogen Fixation for Selective Purification of Methane‐Rich Coal‐Bed Gas Over a Bimetallic MOF

inferred← citeshttps://doi.org/10.1002/anie.7176356openalex-snapshot

Single Crystals of Double‐Stranded, Entwined, Helical Metallopolymers With Hexanuclear Zirconium Knots Achieved by Linker Conformation Engineering

inferred← citeshttps://doi.org/10.1002/asia.201900021openalex-snapshot

Encapsulation of an Ionic Metalloporphyrin into a Zeolite Imidazolate Framework in situ for CO2 Chemical Transformation via Host–Guest Synergistic Catalysis

inferred← citeshttps://doi.org/10.1002/bip.20819openalex-snapshot

Focus on function: Single molecule RNA enzymology

inferred← citeshttps://doi.org/10.1002/bit.27329openalex-snapshot

Enzyme engineering: Reshaping the biocatalytic functions

inferred← citeshttps://doi.org/10.1002/bit.28282openalex-snapshot

A comprehensive review on bio‐mimicked multimolecular frameworks and supramolecules as scaffolds for enzyme immobilization

inferred← citeshttps://doi.org/10.1002/bit.28540openalex-snapshot

Recent advances in structure‐based enzyme engineering for functional reconstruction

inferred← citeshttps://doi.org/10.1002/cbic.200400237openalex-snapshot

Searching Sequence Space: Two Different Approaches to Dihydrofolate Reductase Catalysis

inferred← citeshttps://doi.org/10.1002/cbic.200500103openalex-snapshot

Increased Thermal Stability of Site‐Selectively Glycosylated Dihydrofolate Reductase

inferred← citeshttps://doi.org/10.1002/cbic.200700241openalex-snapshot

The Cooperative Effect Between Active Site Ionized Groups and Water Desolvation Controls the Alteration of Acid/Base Catalysis in Serine Proteases

inferred← citeshttps://doi.org/10.1002/cbic.200700548openalex-snapshot

A Structure‐Controlled Investigation of Lipase Enantioselectivity by a Path‐Planning Approach

inferred← citeshttps://doi.org/10.1002/cbic.201800389openalex-snapshot

Ligand‐Driven Conformational Dynamics Influences Selectivity of UbiX

inferred← citeshttps://doi.org/10.1002/cctc.201000253openalex-snapshot

Lipase Congeners Designed by Genetic Code Engineering

inferred← citeshttps://doi.org/10.1002/cctc.201701512openalex-snapshot

Covalently Immobilized Lipase on a Thermoresponsive Polymer with an Upper Critical Solution Temperature as an Efficient and Recyclable Asymmetric Catalyst in Aqueous Media

inferred← citeshttps://doi.org/10.1002/cctc.201801829openalex-snapshot

P450 Monooxygenases Enable Rapid Late‐Stage Diversification of Natural Products via C−H Bond Activation

inferred← citeshttps://doi.org/10.1002/cctc.202001431openalex-snapshot

Molecularly Controlled Catalysis – Targeting Synergies Between Local and Non‐local Environments

inferred← citeshttps://doi.org/10.1002/cctc.202201157openalex-snapshot

Investigating the Diversity of Coordination Environments around Pt Atoms

inferred← citeshttps://doi.org/10.1002/cctc.202400444openalex-snapshot

Interplay Between Substrate Polarity and Protein Dynamics in Evolved Kemp Eliminases

inferred← citeshttps://doi.org/10.1002/cctc.202500606openalex-snapshot

Advancing Biocatalysis: Using Siloxanes to Solubilize and Stabilize Enzymes in Organic Solvents

inferred← citeshttps://doi.org/10.1002/cey2.70290openalex-snapshot

Constructing Enzyme‐Inspired Multisite Synergistic Catalyst for Promoting CO 2 Electroreduction to Ethylene at pH Universal Condition

inferred← citeshttps://doi.org/10.1002/chem.200600459openalex-snapshot

Expanding the Substrate Scope of Enzymes: Combining Mutations Obtained by CASTing

inferred← citeshttps://doi.org/10.1002/chem.200701215openalex-snapshot

Chemistry and the Missing Era of Evolution

inferred← citeshttps://doi.org/10.1002/chem.200801804openalex-snapshot

Solvent Effects on Environmentally Coupled Hydrogen Tunnelling During Catalysis by Dihydrofolate Reductase from Thermotoga maritima

inferred← citeshttps://doi.org/10.1002/chem.200802396openalex-snapshot

Homogeneous Catalysts with a Mechanical (“Machine‐like”) Action

inferred← citeshttps://doi.org/10.1002/chem.201000635openalex-snapshot

Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of Formate Dehydrogenase

inferred← citeshttps://doi.org/10.1002/chem.201503802openalex-snapshot

Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs

inferred← citeshttps://doi.org/10.1002/chem.201605380openalex-snapshot

Enhanced Peroxidase‐Like Performance of Gold Nanoparticles by Hot Electrons

inferred← citeshttps://doi.org/10.1002/chem.201903807openalex-snapshot

Enzyme‐Decorated Covalent Organic Frameworks as Nanoporous Platforms for Heterogeneous Biocatalysis

inferred← citeshttps://doi.org/10.1002/chem.202001973openalex-snapshot

Thermal Adaptation of Enzymes: Impacts of Conformational Shifts on Catalytic Activation Energy and Optimum Temperature

inferred← citeshttps://doi.org/10.1002/chem.202103254openalex-snapshot

Parts‐per‐Million‐Level, Catalytic [3+2]‐Annulations for the Asymmetric Synthesis of Methanobenzo[7]annulenes

inferred← citeshttps://doi.org/10.1002/chem.202503130openalex-snapshot

Synthetic Mimics of Serine Proteases via Covalent Imprinting of Photo‐Protected Template Molecules for Aryl Amide Hydrolysis

inferred← citeshttps://doi.org/10.1002/chin.200631263openalex-snapshot

Kinetic Isotope Effects for Proton‐Coupled Electron Transfer Reactions

inferred← citeshttps://doi.org/10.1002/chir.22448openalex-snapshot

Synthesis and Properties of a Novel Pyridineoxazoline Containing Optically Active Helical Polymer as a Catalyst Ligand for Asymmetric Diels–Alder Reaction

inferred← citeshttps://doi.org/10.1002/cmdc.201700396openalex-snapshot

Reducing the Flexibility of Type II Dehydroquinase for Inhibition: A Fragment‐Based Approach and Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1002/cmdc.202000791openalex-snapshot

Explicit Treatment of Non‐Michaelis‐Menten and Atypical Kinetics in Early Drug Discovery**

inferred← citeshttps://doi.org/10.1002/cphc.200600511openalex-snapshot

Geometric H/D Isotope Effects and Cooperativity of the Hydrogen Bonds in Porphycene

inferred← citeshttps://doi.org/10.1002/cphc.200700143openalex-snapshot

Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase

inferred← citeshttps://doi.org/10.1002/cphc.200700252openalex-snapshot

Ab Initio Molecular Dynamics Free‐Energy Study of Microhydration Effects on the Neutral–Zwitterion Equilibrium of Phenylalanine

inferred← citeshttps://doi.org/10.1002/cphc.200700353openalex-snapshot

Simultaneous Definition of High Resolution Protein Structure and Backbone Conformational Dynamics using NMR Residual Dipolar Couplings

inferred← citeshttps://doi.org/10.1002/cphc.200700709openalex-snapshot

Proton and Deuteron Transfer Reactions in Molecular Nanoclusters

inferred← citeshttps://doi.org/10.1002/cphc.200800291openalex-snapshot

Secondary Kinetic Isotope Effects as Probes of Environmentally‐Coupled Enzymatic Hydrogen Tunneling Reactions

inferred← citeshttps://doi.org/10.1002/cphc.201000774openalex-snapshot

A Simple Model for Barrier Frequencies for Enzymatic Reactions

inferred← citeshttps://doi.org/10.1002/cphc.201300377openalex-snapshot

Mapping Protein Conformational Energy Landscapes Using NMR and Molecular Simulation

inferred← citeshttps://doi.org/10.1002/cphc.201500084openalex-snapshot

Differential Distortion of Purine Substrates by Human and Plasmodium falciparum Hypoxanthine‐Guanine Phosphoribosyltransferase to Catalyse the Formation of Mononucleotides

inferred← citeshttps://doi.org/10.1002/cphc.201701058openalex-snapshot

Multi‐site Cooperativity in Alkali‐Metal‐Exchanged Faujasites for the Production of Biomass‐Derived Aromatics

inferred← citeshttps://doi.org/10.1002/cssc.201100215openalex-snapshot

Exocellulase Activity of Cellobiohydrolase Immobilized on DNA‐Wrapped Single‐Walled Carbon Nanotubes

inferred← citeshttps://doi.org/10.1002/ejoc.201700611openalex-snapshot

Asymmetric Supramolecular Organocatalysis: A Complementary Upgrade to Organocatalysis

inferred← citeshttps://doi.org/10.1002/elsc.200620155openalex-snapshot

Tools for Selective Enzyme Reaction Steps in the Synthesis of Laboratory Chemicals

inferred← citeshttps://doi.org/10.1002/ijch.202000014openalex-snapshot

Modelling Enzymatic Mechanisms with QM/MM Approaches: Current Status and Future Challenges

inferred← citeshttps://doi.org/10.1002/iub.214openalex-snapshot

Protein thermodynamic structure

inferred← citeshttps://doi.org/10.1002/jcc.20411openalex-snapshot

Quantum mechanical and molecular dynamics simulations of ureases and Zn β‐lactamases

inferred← citeshttps://doi.org/10.1002/jcc.20476openalex-snapshot

Variation of atomic charges on proton transfer in strong hydrogen bonds: The case of anionic and neutral imidazole–acetate complexes

inferred← citeshttps://doi.org/10.1002/jcc.21238openalex-snapshot

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase

inferred← citeshttps://doi.org/10.1002/jcc.23854openalex-snapshot

Enhanced conformational sampling method for proteins based on the T a B oo S e A rch algorithm: Application to the folding of a mini‐protein, chignolin

inferred← citeshttps://doi.org/10.1002/jcc.24306openalex-snapshot

Combined QM ( DFT )/ MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (y CD )

inferred← citeshttps://doi.org/10.1002/jrs.4311openalex-snapshot

2D‐IR spectroscopy: an additional dimension to investigate ultrafast structural dynamics

inferred← citeshttps://doi.org/10.1002/marc.202401149openalex-snapshot

Rational Design of Covalent Organic Frameworks for Photocatalytic Hydrogen Peroxide Production

inferred← citeshttps://doi.org/10.1002/mas.20256openalex-snapshot

Mass spectrometry combined with oxidative labeling for exploring protein structure and folding

inferred← citeshttps://doi.org/10.1002/mrc.2531openalex-snapshot

Self‐association promoted conformational transition of (3R,4S,8R,9R)‐9‐[(3,5‐bis(trifluoromethyl)phenyl))‐thiourea](9‐deoxy)‐epi‐cinchonine

inferred← citeshttps://doi.org/10.1002/open.70196openalex-snapshot

A Needle‐Like MOFzyme with High Aspect Ratio and Extended pH/Temperature Working Ranges for Total Antioxidant Capacity Determination and Oxidant‐/Light‐Free Dye Degradation

inferred← citeshttps://doi.org/10.1002/poc.1242openalex-snapshot

A physical organic mechanistic approach to understanding the complex reaction network of hemostasis (blood clotting)

inferred← citeshttps://doi.org/10.1002/poc.1653openalex-snapshot

Probing active site geometry using high pressure and secondary isotope effects in an enzyme‐catalysed ‘deep’ H‐tunnelling reaction

inferred← citeshttps://doi.org/10.1002/poc.1679openalex-snapshot

Molecular dynamics simulation and MM–PBSA calculations of sickle cell hemoglobin in dimer form with Val, Trp, or Phe at the lateral contact

inferred← citeshttps://doi.org/10.1002/pola.23727openalex-snapshot

Making “smart polymers” smarter: Modern concepts to regulate functions in polymer science

inferred← citeshttps://doi.org/10.1002/polb.23075openalex-snapshot

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

inferred← citeshttps://doi.org/10.1002/pro.2669openalex-snapshot

Quantitative functional characterization of conserved molecular interactions in the active site of mannitol 2‐dehydrogenase

inferred← citeshttps://doi.org/10.1002/pro.371openalex-snapshot

Internal motion in protein crystal structures

inferred← citeshttps://doi.org/10.1002/pro.3901openalex-snapshot

A mechanistic view of enzyme evolution

inferred← citeshttps://doi.org/10.1002/pro.459openalex-snapshot

Ligand‐induced changes in the conformational stability and flexibility of glutamate dehydrogenase and their role in catalysis and regulation

inferred← citeshttps://doi.org/10.1002/prot.20668openalex-snapshot

Coupling of structural fluctuations to deamidation reaction in triosephosphate isomerase by Gaussian network model

inferred← citeshttps://doi.org/10.1002/prot.20893openalex-snapshot

Reconciling the “old” and “new” views of protein allostery: A molecular simulation study of chemotaxis Y protein (CheY)

inferred← citeshttps://doi.org/10.1002/prot.21727openalex-snapshot

Screening of the active site from water by the incoming ligand triggers catalysis and inhibition in serine proteases

inferred← citeshttps://doi.org/10.1002/prot.21780openalex-snapshot

Binding similarity network of ligand

inferred← citeshttps://doi.org/10.1002/prot.22206openalex-snapshot

Substrate directs enzyme dynamics by bridging distal sites: UDP‐galactopyranose mutase

inferred← citeshttps://doi.org/10.1002/prot.22538openalex-snapshot

Assessment of the protein‐structure refinement category in CASP8

inferred← citeshttps://doi.org/10.1002/prot.22654openalex-snapshot

At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?

inferred← citeshttps://doi.org/10.1002/prot.22841openalex-snapshot

Large‐scale comparison of protein essential dynamics from molecular dynamics simulations and coarse‐grained normal mode analyses

inferred← citeshttps://doi.org/10.1002/prot.23105openalex-snapshot

Predicting large‐scale conformational changes in proteins using energy‐weighted normal modes

inferred← citeshttps://doi.org/10.1002/prot.23131openalex-snapshot

Assessment of protein structure refinement in CASP9

inferred← citeshttps://doi.org/10.1002/prot.24123openalex-snapshot

Conformational selection and induced changes along the catalytic cycle of Escherichia coli dihydrofolate reductase

inferred← citeshttps://doi.org/10.1002/prot.24477openalex-snapshot

Population shift of binding pocket size and dynamic correlation analysis shed new light on the anticooperative mechanism of PII protein

inferred← citeshttps://doi.org/10.1002/prot.25749openalex-snapshot

Coupling dynamics and evolutionary information with structure to identify protein regulatory and functional binding sites

inferred← citeshttps://doi.org/10.1002/qua.20205openalex-snapshot

Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions

inferred← citeshttps://doi.org/10.1002/qua.21157openalex-snapshot

Generalized electronic diabatic approach to structural similarity and the Hammond postulate

inferred← citeshttps://doi.org/10.1002/qua.21475openalex-snapshot

Generalized electronic diabatic approach to structural similarity in two‐dimensional potential energy surfaces of various topologies

inferred← citeshttps://doi.org/10.1002/qua.21645openalex-snapshot

Simulating trends in reaction path geometry as a function of external fields. A generalized electronic diabatic model for two‐dimensional energy surfaces

inferred← citeshttps://doi.org/10.1002/qua.24333openalex-snapshot

Quantum chemistry studies of adenosine 2503 methylation by S‐adenosylmethionine‐dependent enzymes

inferred← citeshttps://doi.org/10.1002/slct.201600274openalex-snapshot

Advantages of Heterofunctional Octyl Supports: Production of 1,2‐Dibutyrin by Specific and Selective Hydrolysis of Tributyrin Catalyzed by Immobilized Lipases

inferred← citeshttps://doi.org/10.1002/slct.201802474openalex-snapshot

Expanding the Scope of Functionalized Small Nonprotein Components for Holoabzyme 27C1

inferred← citeshttps://doi.org/10.1002/slct.202204151openalex-snapshot

Acetylcholine Conformational Flexibility and Its Neutral Hydrolysis in Aqueous Solution

inferred← citeshttps://doi.org/10.1002/smll.201804770openalex-snapshot

Asymmetric Catalysis within the Chiral Confined Space of Metal–Organic Architectures

inferred← citeshttps://doi.org/10.1002/smll.201906846openalex-snapshot

Metal–Organic Frameworks for Biomedical Applications

inferred← citeshttps://doi.org/10.1002/smll.202001998openalex-snapshot

Metalation of Catechol‐Functionalized Defective Covalent Organic Frameworks for Lewis Acid Catalysis

inferred← citeshttps://doi.org/10.1002/smll.202008114openalex-snapshot

Biomimetic Nanozymes Based on Coassembly of Amino Acid and Hemin for Catalytic Oxidation and Sensing of Biomolecules

inferred← citeshttps://doi.org/10.1002/smll.202100300openalex-snapshot

Metal–Organic Frameworks as a Versatile Materials Platform for Unlocking New Potentials in Biocatalysis

inferred← citeshttps://doi.org/10.1002/smll.202104083openalex-snapshot

Unveiling the Actual Catalytic Sites in Nanozyme‐Catalyzed Oxidation of o‐Phenylenediamine

inferred← citeshttps://doi.org/10.1002/smll.202507066openalex-snapshot

Functionalized Bottlebrush Polymers as Bioinspired Photocatalysts for Highly Efficient Organic Transformations

inferred← citeshttps://doi.org/10.1002/smll.202511661openalex-snapshot

Histidine Containing Minimalistic‐Peptide‐Based Nanostructured Hydrogel for Multiple Enzyme‐Mimicking Catalytic Activities

inferred← citeshttps://doi.org/10.1002/wcms.1306openalex-snapshot

Molecular ‘time‐machines’ to unravel key biological events for drug design

inferred← citeshttps://doi.org/10.1002/wcms.1318openalex-snapshot

Protein design: from computer models to artificial intelligence

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