Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes
出版年份 2014 全文链接
标题
Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes
作者
关键词
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出版物
Energy & Environmental Science
Volume 7, Issue 11, Pages 3543-3573
出版商
Royal Society of Chemistry (RSC)
发表日期
2014-09-11
DOI
10.1039/c4ee01848f
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Aerobic Damage to [FeFe]-Hydrogenases: Activation Barriers for the Chemical Attachment of O2
- (2014) Adam Kubas et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Kinetics of substrate inhibition of periplasmic nitrate reductase
- (2014) Julien G.J. Jacques et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- Hydrogenases
- (2014) Wolfgang Lubitz et al. CHEMICAL REVIEWS
- Structure, Function, and Mechanism of the Nickel Metalloenzymes, CO Dehydrogenase, and Acetyl-CoA Synthase
- (2014) Mehmet Can et al. CHEMICAL REVIEWS
- Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal–Aqua Complexes (Ti–Cu) in Aqueous Solution
- (2014) Diana Yepes et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Proton Transport in Clostridium pasteurianum [FeFe] Hydrogenase I: A Computational Study
- (2014) Hai Long et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Disclosure of Key Stereoelectronic Factors for Efficient H2 Binding and Cleavage in the Active Site of [NiFe]-Hydrogenases
- (2014) Maurizio Bruschi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase
- (2014) Stefan Frielingsdorf et al. Nature Chemical Biology
- The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster
- (2014) Vincent Fourmond et al. Nature Chemistry
- Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials
- (2014) M. Breuer et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Measurement of histidine pKa values and tautomer populations in invisible protein states
- (2014) A. L. Hansen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase
- (2013) Bojana Ginovska-Pangovska et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- The mechanism of inhibition by H2 of H2-evolution by hydrogenases
- (2013) Vincent Fourmond et al. CHEMICAL COMMUNICATIONS
- Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
- (2013) Sam P. de Visser et al. CHEMICAL COMMUNICATIONS
- FeFe hydrogenase reductive inactivation and implication for catalysis
- (2013) Viviane Hajj et al. Energy & Environmental Science
- Does the environment around the H-cluster allow coordination of the pendant amine to the catalytic iron center in [FeFe] hydrogenases? Answers from theory
- (2013) Toshiko Miyake et al. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
- Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase: A New Application of Coarse-Graining
- (2013) Martin McCullagh et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Principles of Sustained Enzymatic Hydrogen Oxidation in the Presence of Oxygen – The Crucial Influence of High Potential Fe–S Clusters in the Electron Relay of [NiFe]-Hydrogenases
- (2013) Rhiannon M. Evans et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Steady-State Catalytic Wave-Shapes for 2-Electron Reversible Electrocatalysts and Enzymes
- (2013) Vincent Fourmond et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Protein Dielectric Constants Determined from NMR Chemical Shift Perturbations
- (2013) Predrag Kukic et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Uncovering a Dynamically Formed Substrate Access Tunnel in Carbon Monoxide Dehydrogenase/Acetyl-CoA Synthase
- (2013) Po-hung Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Biomimetic assembly and activation of [FeFe]-hydrogenases
- (2013) G. Berggren et al. NATURE
- Spontaneous activation of [FeFe]-hydrogenases by an inorganic [2Fe] active site mimic
- (2013) Julian Esselborn et al. Nature Chemical Biology
- Inhibition of Biocatalysis in [Fe–Fe] Hydrogenase by Oxygen: Molecular Dynamics and Density Functional Theory Calculations
- (2012) Gongyi Hong et al. ACS Chemical Biology
- Covalent Attachment of FeFe Hydrogenases to Carbon Electrodes for Direct Electron Transfer
- (2012) Carole Baffert et al. ANALYTICAL CHEMISTRY
- Identification and Characterization of the “Super-Reduced” State of the H-Cluster in [FeFe] Hydrogenase: A New Building Block for the Catalytic Cycle?
- (2012) Agnieszka Adamska et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives
- (2012) Tibor András Rokob et al. DALTON TRANSACTIONS
- First principles calculations of pKavalues of amines in aqueous solution: Application to neurotransmitters
- (2012) Aida Mariana Rebollar-Zepeda et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Proton Transport Pathways in [NiFe]-Hydrogenase
- (2012) Isaiah Sumner et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Understanding and Tuning the Catalytic Bias of Hydrogenase
- (2012) Abbas Abou Hamdan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF
- (2012) Marian Breuer et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Inhibition of [FeFe]-Hydrogenases by Formaldehyde and Wider Mechanistic Implications for Biohydrogen Activation
- (2012) Carina E. Foster et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Computational enzymatic catalysis – clarifying enzymatic mechanisms with the help of computers
- (2012) Sérgio Filipe Sousa et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The performance of density functional based methods in the description of selected biological systems and processes
- (2012) Marta E. Alberto et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Analyses of the Large Subunit Histidine-Rich Motif Expose an Alternative Proton Transfer Pathway in [NiFe] Hydrogenases
- (2012) Emma Szőri-Dorogházi et al. PLoS One
- Site Saturation Mutagenesis Demonstrates a Central Role for Cysteine 298 as Proton Donor to the Catalytic Site in CaHydA [FeFe]-Hydrogenase
- (2012) Simone Morra et al. PLoS One
- X-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coli
- (2012) A. Volbeda et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Relation between anaerobic inactivation and oxygen tolerance in a large series of NiFe hydrogenase mutants
- (2012) A. Abou Hamdan et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy
- (2012) M.-E. Pandelia et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation
- (2012) P.-h. Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Quantum chemical modelling in the research of molecular mechanisms of enzymatic catalysis
- (2012) Alexander V Nemukhin et al. RUSSIAN CHEMICAL REVIEWS
- On understanding proton transfer to the biocatalytic [Fe―Fe]H sub-cluster in [Fe―Fe]H2ases: QM/MM MD simulations
- (2011) G. Hong et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
- (2011) Claudio Greco et al. CHEMISTRY-A EUROPEAN JOURNAL
- The role of intramolecular interactions in the functional control of multiheme cytochromes c
- (2011) Bruno M. Fonseca et al. FEBS LETTERS
- Carbon Monoxide Dehydrogenase Reaction Mechanism: A Likely Case of Abnormal CO2Insertion to a Ni−H−Bond
- (2011) Patricia Amara et al. INORGANIC CHEMISTRY
- Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
- (2011) Lian Yu et al. INORGANIC CHEMISTRY
- Importance of the Protein Framework for Catalytic Activity of [FeFe]-Hydrogenases
- (2011) Philipp Knörzer et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- O2Reactions at the Six-iron Active Site (H-cluster) in [FeFe]-Hydrogenase
- (2011) Camilla Lambertz et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Mechanism of Proton Transfer in [FeFe]-Hydrogenase fromClostridium pasteurianum
- (2011) Adam J. Cornish et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Searching for Computational Strategies to Accurately Predict pKas of Large Phenolic Derivatives
- (2011) Aida Mariana Rebollar-Zepeda et al. Journal of Chemical Theory and Computation
- Rubredoxin Function: Redox Behavior from Electrostatics
- (2011) Ana Patricia Gamiz-Hernandez et al. Journal of Chemical Theory and Computation
- Absolute pKaValues and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation
- (2011) Martina Mangold et al. Journal of Chemical Theory and Computation
- Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange
- (2011) Jason A. Wallace et al. Journal of Chemical Theory and Computation
- Oxygen-Tolerant [NiFe]-Hydrogenases: The Individual and Collective Importance of Supernumerary Cysteines at the Proximal Fe-S Cluster
- (2011) Michael J. Lukey et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Multiscale Simulation Reveals Multiple Pathways for H2and O2Transport in a [NiFe]-Hydrogenase
- (2011) Po-hung Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- CO Disrupts the Reduced H-Cluster of FeFe Hydrogenase. A Combined DFT and Protein Film Voltammetry Study
- (2011) Carole Baffert et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A Proposal for Mitochondrial Processing Peptidase Catalytic Mechanism
- (2011) Orazio Amata et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Regioselectivity of H Cluster Oxidation
- (2011) Marta K. Bruska et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Rates of Intra- and Intermolecular Electron Transfers in Hydrogenase Deduced from Steady-State Activity Measurements
- (2011) Sébastien Dementin et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The crystal structure of an oxygen-tolerant hydrogenase uncovers a novel iron-sulphur centre
- (2011) Johannes Fritsch et al. NATURE
- Structural basis for a [4Fe-3S] cluster in the oxygen-tolerant membrane-bound [NiFe]-hydrogenase
- (2011) Yasuhito Shomura et al. NATURE
- A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase
- (2011) Po-hung Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Characterization of a unique [FeS] cluster in the electron transfer chain of the oxygen tolerant [NiFe] hydrogenase from Aquifex aeolicus
- (2011) M.-E. Pandelia et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Progress in the prediction of pKa values in proteins
- (2011) Emil Alexov et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Insight into the Mechanism of the Ru2+-Ru3+ Electron Self-Exchange Reaction from Quantitative Rate Calculations
- (2010) Harald Oberhofer et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Ligand diffusion in globins: simulations versus experiment
- (2010) Ron Elber CURRENT OPINION IN STRUCTURAL BIOLOGY
- The quest for a functional substrate access tunnel in FeFe hydrogenase
- (2010) Thomas Lautier et al. FARADAY DISCUSSIONS
- Corrections to Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase
- (2010) Martin T. Stiebritz et al. INORGANIC CHEMISTRY
- Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics
- (2010) Sarah L. Williams et al. Journal of Chemical Theory and Computation
- Energy Levels and Redox Properties of Aqueous Mn2+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation
- (2010) Jan Moens et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Quantum Refinement of [FeFe] Hydrogenase Indicates a Dithiomethylamine Ligand
- (2010) Ulf Ryde et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- “Two-Step” Chronoamperometric Method for Studying the Anaerobic Inactivation of an Oxygen Tolerant NiFe Hydrogenase
- (2010) Vincent Fourmond et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Distal Effect of Electron-Withdrawing Groups and Hydrogen Bonding on the Stability of Peptide Enolates
- (2010) Junming Ho et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Role of the Azadithiolate Cofactor in Models for [FeFe]-Hydrogenase: Novel Structures and Catalytic Implications
- (2010) Matthew T. Olsen et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Membrane-Bound Hydrogenase I from the Hyperthermophilic BacteriumAquifex aeolicus: Enzyme Activation, Redox Intermediates and Oxygen Tolerance
- (2010) Maria-Eirini Pandelia et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Stepwise [FeFe]-hydrogenase H-cluster assembly revealed in the structure of HydAΔEFG
- (2010) David W. Mulder et al. NATURE
- CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study
- (2010) Luca Bertini et al. ORGANOMETALLICS
- Spectroelectrochemical Characterization of the Active Site of the [FeFe] Hydrogenase HydA1 fromChlamydomonas reinhardtii
- (2009) Alexey Silakov et al. BIOCHEMISTRY
- Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase
- (2009) Martin T. Stiebritz et al. INORGANIC CHEMISTRY
- Recent developments of the quantum chemical cluster approach for modeling enzyme reactions
- (2009) Per E. M. Siegbahn et al. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
- Kinetics of Carbon Monoxide Migration and Binding in Solvated Myoglobin as Revealed by Molecular Dynamics Simulations and Quantum Mechanical Calculations
- (2009) Marco D’Abramo et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II
- (2009) C. Mark Maupin et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electrochemical Kinetic Investigations of the Reactions of [FeFe]-Hydrogenases with Carbon Monoxide and Oxygen: Comparing the Importance of Gas Tunnels and Active-Site Electronic/Redox Effects
- (2009) Gabrielle Goldet et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mapping the Network of Pathways of CO Diffusion in Myoglobin
- (2009) Luca Maragliano et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Relating diffusion along the substrate tunnel and oxygen sensitivity in hydrogenase
- (2009) Pierre-Pol Liebgott et al. Nature Chemical Biology
- Density functional theory for transition metals and transition metal chemistry
- (2009) Christopher J. Cramer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 14N HYSCORE investigation of the H-cluster of [FeFe] hydrogenase: evidence for a nitrogen in the dithiol bridge
- (2009) Alexey Silakov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Multiple pathways guide oxygen diffusion into flavoenzyme active sites
- (2009) R. Baron et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- How oxygen attacks [FeFe] hydrogenases from photosynthetic organisms
- (2009) S. T. Stripp et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- A kinetic and thermodynamic understanding of O2 tolerance in [NiFe]-hydrogenases
- (2009) J. A. Cracknell et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- A universal approach for continuum solvent pK a calculations: are we there yet?
- (2009) Junming Ho et al. THEORETICAL CHEMISTRY ACCOUNTS
- Hydrogen-Activating Enzymes: Activity Does Not Correlate with Oxygen Sensitivity
- (2008) Carole Baffert et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Xenon in and at the End of the Tunnel of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl-CoA Synthase†,‡
- (2008) Tzanko I. Doukov et al. BIOCHEMISTRY
- Tuning of functional heme reduction potentials in Shewanella fumarate reductases
- (2008) Miguel Pessanha et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- A search for ligand diffusion pathway in myoglobin using a metadynamics simulation
- (2008) Yasutaka Nishihara et al. CHEMICAL PHYSICS LETTERS
- Direct Electrochemistry of Redox Enzymes as a Tool for Mechanistic Studies
- (2008) Christophe Léger et al. CHEMICAL REVIEWS
- Refining the Active Site Structure of Iron−Iron Hydrogenase Using Computational Infrared Spectroscopy
- (2008) Jesse W. Tye et al. INORGANIC CHEMISTRY
- Major Mo(V) EPR Signature ofRhodobacter sphaeroidesPeriplasmic Nitrate Reductase Arising from a Dead-End Species That Activates upon Reduction. Relation to Other Molybdoenzymes from the DMSO Reductase Family
- (2008) Vincent Fourmond et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Direct Evidence for Deprotonation of a Lysine Side Chain Buried in the Hydrophobic Core of a Protein
- (2008) Yuki Takayama et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Dithiomethylether as a Ligand in the Hydrogenase H-Cluster
- (2008) Arti S. Pandey et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
- (2008) Jochen Blumberger PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Atomic level computational identification of ligand migration pathways between solvent and binding site in myoglobin
- (2008) J. Z. Ruscio et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Experimental approaches to kinetics of gas diffusion in hydrogenase
- (2008) F. Leroux et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- A QM/MM study of proton transport pathways in a [NiFe] hydrogenase
- (2008) Ignacio Fdez. Galván et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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