Standout Papers
- Electrostatic Basis for Enzyme Catalysis (2006)
- Origin of the Temperature Dependence of Isotope Effects in Enzymatic Reactions: The Case of Dihydrofolate Reductase (2007)
- On the Relationship between Thermal Stability and Catalytic Power of Enzymes (2007)
- Simulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases (2009)
- The Catalytic Effect of Dihydrofolate Reductase and Its Mutants Is Determined by Reorganization Energies (2007)
- Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase (2007)
Citation Impact
Citing Papers
On the relationship between folding and chemical landscapes in enzyme catalysis
2008 StandoutNobel
Anti-Markovnikov alkene oxidation by metal-oxo–mediated enzyme catalysis
2017 StandoutScienceNobel
SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase
2019 StandoutNobel
Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59
2012 StandoutNobel
Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion
2020 StandoutNobel
How directed evolution reshapes the energy landscape in an enzyme to boost catalysis
2020 Science
Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
2011 StandoutNobel
Homogenous mixing of ionic liquids: molecular dynamics simulations
2013
Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues
2010 StandoutNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
Precision is essential for efficient catalysis in an evolved Kemp eliminase
2013 Nature
Modeling electrostatic effects in proteins
2006 StandoutNobel
Computational Enzyme Design
2013 StandoutNobel
Multiscale simulations of protein landscapes: Using coarse‐grained models as reference potentials to full explicit models
2009 StandoutNobel
Evolution of dynamical networks enhances catalysis in a designer enzyme
2021
Accurate design of co-assembling multi-component protein nanomaterials
2014 StandoutNatureNobel
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes
2009 StandoutNobel
Role of the Biomolecular Energy Gap in Protein Design, Structure, and Evolution
2012 StandoutNobel
An analysis of all the relevant facts and arguments indicates that enzyme catalysis does not involve large contributions from nuclear tunneling
2010 StandoutNobel
Capturing the essence of folding and functions of biomolecules using coarse-grained models
2011
Exploring the role of large conformational changes in the fidelity of DNA polymerase β
2007 StandoutNobel
Hydrogen Bonds: A Structural Insight into Ionic Liquids
2012
The coming of age of de novo protein design
2016 StandoutNatureNobel
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
2009 StandoutNobel
Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study
2012
Ultrafast catalytic processes in enzymes
2007
Optimization of the In-Silico-Designed Kemp Eliminase KE70 by Computational Design and Directed Evolution
2011 StandoutNobel
Barrier Compression and Its Contribution to Both Classical and Quantum Mechanical Aspects of Enzyme Catalysis
2010
Deconstruction of Nordic hardwood in switchable ionic liquids and acylation of the dissolved cellulose
2015
Dynamics and mechanism of repair of ultraviolet-induced (6–4) photoproduct by photolyase
2010 StandoutNatureNobel
Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase
2007
Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series
2009 StandoutNobel
Emerging themes in the computational design of novel enzymes and protein–protein interfaces
2012
Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl‐CoA enolization in citrate synthase
2007
Dynamics of biochemical and biophysical reactions: insight from computer simulations
2001 StandoutNobel
Solvation of a Cellulose Microfibril in Imidazolium Acetate Ionic Liquids: Effect of a Cosolvent
2014
QM/MM studies of enzymes
2007
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
2009 StandoutNobel
Computational design of ligand-binding proteins with high affinity and selectivity
2013 StandoutNatureNobel
Why nature really chose phosphate
2013 StandoutNobel
Femtochemistry in enzyme catalysis: DNA photolyase
2007 StandoutNobel
The energetics of the primary proton transfer in bacteriorhodopsin revisited: It is a sequential light-induced charge separation after all
2008 StandoutNobel
Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Enzyme Catalysis: The Case of Histone Lysine Methyltransferase SET7/9
2007
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution
2013
Cold Adaptation of Enzyme Reaction Rates
2008
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study
2014
Structure and Nanostructure in Ionic Liquids
2015 Standout
Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome
2011 StandoutNobel
Solvation of Inorganic Nitrate Salts in Protic Ionic Liquids
2014
Electrostatic Contributions to Binding of Transition State Analogues Can Be Very Different from the Corresponding Contributions to Catalysis: Phenolates Binding to the Oxyanion Hole of Ketosteroid Isomerase
2007 StandoutNobel
Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization
2010 StandoutNobel
An economically viable ionic liquid for the fractionation of lignocellulosic biomass
2017
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Connecting Protein Conformational Dynamics with Catalytic Function As Illustrated in Dihydrofolate Reductase
2013
A 21st century revisionist's view at a turning point in enzymology
2009
Electric Fields and Enzyme Catalysis
2017
Free-Energy Landscape of Enzyme Catalysis
2008
Ultrafast solvation dynamics at binding and active sites of photolyases
2010 StandoutNobel
CO2-responsive polymeric materials: synthesis, self-assembly, and functional applications
2016
A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases
2009 StandoutNobel
Are ionic liquids a proper solution to current environmental challenges?
2014
Design of Protein Catalysts
2013
Dineopentyl Phosphate Hydrolysis: Evidence for Stepwise Water Attack
2008 StandoutNobel
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
Extreme electric fields power catalysis in the active site of ketosteroid isomerase
2014 Science
An interpretation of fluctuations in enzyme catalysis rate, spectral diffusion, and radiative component of lifetimes in terms of electric field fluctuations
2007 Nobel
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Molecular insight into cellulose regeneration from a cellulose/ionic liquid mixture: effects of water concentration and temperature
2013
Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
2011 StandoutNobel
Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase
2008 StandoutNobel
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
Toward Accurate Screening in Computer-Aided Enzyme Design
2009 StandoutNobel
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions
2020
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
2011 StandoutNobel
Green and Sustainable Solvents in Chemical Processes
2018 Standout
Electrostatic Origin of the Catalytic Effect of a Supramolecular Host Catalyst
2012 StandoutNobel
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: A design-carbon atom with five valence electrons
2007
Neutron diffraction, NMR and molecular dynamics study of glucose dissolved in the ionic liquid 1-ethyl-3-methylimidazolium acetate
2011
A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase
2016
Perspective: Defining and quantifying the role of dynamics in enzyme catalysis
2016 Nobel
Silica-Supported Cationic Gold(I) Complexes as Heterogeneous Catalysts for Regio- and Enantioselective Lactonization Reactions
2015
Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts
2010
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
2008 StandoutNobel
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F 0 -ATPase
2012 StandoutNobel
Coordinated effects of distal mutations on environmentally coupled tunneling in dihydrofolate reductase
2006
Tunneling and Classical Paths for Proton Transfer in an Enzyme Reaction Dominated by Tunneling: Oxidation of Tryptamine by Aromatic Amine Dehydrogenase
2007
On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It
2009 StandoutNobel
Switchable ionic liquids based on di-carboxylic acids for one-pot conversion of biomass to an advanced biofuel
2016
Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces
2013 StandoutNobel
Hydrated Ionic Liquids with and without Solute: The Influence of Water Content and Protein Solutes
2012
Challenges and Advances in Validating Enzyme Design Proposals: The Case of Kemp Eliminase Catalysis
2011 StandoutNobel
Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid–Water Mixtures
2013
Enzyme millisecond conformational dynamics do not catalyze the chemical step
2009 StandoutNobel
Protein Environment Facilitates O2 Binding in Non-Heme Iron Enzyme. An Insight from ONIOM Calculations on Isopenicillin N Synthase (IPNS)
2007
Dynamics and mechanism of cyclobutane pyrimidine dimer repair by DNA photolyase
2011 StandoutNobel
Renormalizing SMD: The Renormalization Approach and Its Use in Long Time Simulations and Accelerated PMF Calculations of Macromolecules
2010 StandoutNobel
Deconstruction of lignocellulosic biomass with ionic liquids
2012
Understanding pretreatment efficacy of four cholinium and imidazolium ionic liquids by chemistry and computation
2014
Simulating the pulling of stalled elongated peptide from the ribosome by the translocon
2013 StandoutNobel
Impact of scaffold rigidity on the design and evolution of an artificial Diels-Alderase
2014 StandoutNobel
On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
2010 StandoutNobel
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
2010 StandoutNobel
Works of Hanbin Liu being referenced
Production and extraction of sugars from switchgrass hydrolyzed in ionic liquids
2013
CO2‐Responsive “Smart” Single‐Walled Carbon Nanotubes
2012
Improved Activity of a Thermophilic Cellulase, Cel5A, from Thermotoga maritima on Ionic Liquid Pretreated Switchgrass
2013
On the Relationship between Thermal Stability and Catalytic Power of Enzymes
2007 StandoutNobel
Simulations Reveal Conformational Changes of Methylhydroxyl Groups during Dissolution of Cellulose Iβ in Ionic Liquid 1-Ethyl-3-methylimidazolium Acetate
2012
CO2-driven vesicle to micelle regulation of amphiphilic copolymer: random versus block strategy
2014
Molecular Dynamics Study of Polysaccharides in Binary Solvent Mixtures of an Ionic Liquid and Water
2011
Solvent-Driven Formation of Worm-Like Micelles Assembled from a CO2-Responsive Triblock Copolymer
2015
Transition of Cellulose Crystalline Structure and Surface Morphology of Biomass as a Function of Ionic Liquid Pretreatment and Its Relation to Enzymatic Hydrolysis
2011
CO2-induced reversible morphology transition from giant worms to polymersomes assembled from a block-random segmented copolymer
2015
Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study
2010
CO2-switchable multi-compartment micelles with segregated corona
2014
Origin of the Temperature Dependence of Isotope Effects in Enzymatic Reactions: The Case of Dihydrofolate Reductase
2007 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
CO2-Responsive polymer materials
2016
Simulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases
2009 StandoutNobel
Theoretical Characterization of the (H2O)21 Cluster: Application of an n-body Decomposition Procedure
2006
The Catalytic Effect of Dihydrofolate Reductase and Its Mutants Is Determined by Reorganization Energies
2007 StandoutNobel