Quantum chemical modeling studies of ethylbenzene dehydrogenase activity

No abstract is available for this paper.

• Publication year

  2012

• Venue

  International Journal of Quantum Chemistry

• Publication date

  2012-04-15

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1002/QUA.23143
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Ab initio modeling of ethylbenzene dehydrogenase reaction mechanism.

  2010cited by this paper
• Quantum chemical modelling of the C–H cleavage mechanism in oxidation of ethylbenzene and its derivates by ethylbenzene dehydrogenase

  2008cited by this paper
• Kinetics and mechanism of oxygen-independent hydrocarbon hydroxylation by ethylbenzene dehydrogenase.

  2007cited by this paper
• Crystal structure of ethylbenzene dehydrogenase from Aromatoleum aromaticum.

  2006cited by this paper
• Application of artificial neural networks and DFT-based parameters for prediction of reaction kinetics of ethylbenzene dehydrogenase

  2006cited by this paper
• Mechanism of nitrate reduction by Desulfovibrio desulfuricans nitrate reductase--a theoretical investigation.

  2006cited by this paper
• Architecture of NarGH reveals a structural classification of Mo-bisMGD enzymes.

  2004cited by this paper
• Synthetic analogues and reaction systems relevant to the molybdenum and tungsten oxotransferases.

  2004cited by this paper
• New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

  2002cited by this paper
• Ethylbenzene Dehydrogenase, a Novel Hydrocarbon-oxidizing Molybdenum/Iron-Sulfur/Heme Enzyme*

  2001cited by this paper
• Isolation and Characterization of Anaerobic Ethylbenzene Dehydrogenase, a Novel Mo-Fe-S Enzyme

  2001cited by this paper
• The 1.3 A Crystal Structure of Rhodobacter sphaeroides Dimethylsulfoxide Reductase Reveals Two Distinct Molybdenum Coordination Environments

  2000cited by this paper
• Crystal structure of the first dissimilatory nitrate reductase at 1.9 A solved by MAD methods.

  1999cited by this paper
• Synthesis, Structures, and Reactivity of Bis(dithiolene)molybdenum(IV,VI) Complexes Related to the Active Sites of Molybdoenzymes

  1998cited by this paper
• Crystal Structure of Formate Dehydrogenase H: Catalysis Involving Mo, Molybdopterin, Selenocysteine, and an Fe4S4 Cluster

  1997cited by this paper
• STABILITY ANALYSIS FOR SOLUTIONS OF THE CLOSED SHELL KOHN-SHAM EQUATION

  1996cited by this paper
• Density-functional thermochemistry. III. The role of exact exchange

  1993cited by this paper

• Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation

  2022cites this paper
• DFT study of substituent effects in the hydroxylation of methane and toluene mediated by an ethylbenzene dehydrogenase active site model

  2018cites this paper
• Carbon and Hydrogen Stable Isotope Fractionation Associated with the Aerobic and Anaerobic Degradation of Saturated and Alkylated Aromatic Hydrocarbons

  2016cites this paper
• Ethylbenzene Dehydrogenase and Related Molybdenum Enzymes Involved in Oxygen-Independent Alkyl Chain Hydroxylation

  2016cites this paper
• Anaerobic Degradation of p-Alkylated Benzoates and Toluenes

  2016cites this paper
• Electrocatalytic hydrocarbon hydroxylation by ethylbenzene dehydrogenase from Aromatoleum aromaticum.

  2015cites this paper
• QM and QM/MM Methods Compared: Case Studies on Reaction Mechanisms of Metalloenzymes.

  2015cites this paper
• Quantum chemical studies of mechanisms for metalloenzymes.

  2014cites this paper
• Compound-specific isotope analysis as a tool to characterize biodegradation of ethylbenzene.

  2014cites this paper
• Anaerobic Activation of p-Cymene in Denitrifying Betaproteobacteria: Methyl Group Hydroxylation versus Addition to Fumarate

  2014cites this paper
• Suitability of the hydrocarbon-hydroxylating molybdenum-enzyme ethylbenzene dehydrogenase for industrial chiral alcohol production.

  2014cites this paper
• Mechanistic basis for the enantioselectivity of the anaerobic hydroxylation of alkylaromatic compounds by ethylbenzene dehydrogenase.

  2014cites this paper
• Development of novel mass spectrometry-based approaches for searching for low-mass tyrosinase inhibitors in complex mixtures

  2014cites this paper
• 3.11 – Molybdenum Enzymes

  2013cites this paper
• BN/CC‐isosterische Verbindungen als Enzyminhibitoren: Hemmung der Hydroxylierung von Ethylbenzol durch N‐ und B‐Ethyl‐1,2‐azaborin als nichtkonvertierbare Substratanaloga

  2013cites this paper
• The reaction mechanism of chiral hydroxylation of p-OH and p-NH2 substituted compounds by ethylbenzene dehydrogenase

  2013cites this paper
• BN/CC isosteric compounds as enzyme inhibitors: N- and B-ethyl-1,2-azaborine inhibit ethylbenzene hydroxylation as nonconvertible substrate analogues.

  2013cites this paper
• Hydrogen peroxide as oxidant in bio-mimetic catalysis by manganese porphyrin: Theoretical DFT studies

  2013cites this paper
• Prediction of enzyme activity with neural network models based on electronic and geometrical features of substrates

  2012cites this paper
• Substrate and Inhibitor Spectra of Ethylbenzene Dehydrogenase: Perspectives on Application Potential and Catalytic Mechanism

  2012influential citation
• Catalytic Mechanism Perspectives on Application Potential and Ethylbenzene Dehydrogenase : Substrate and Inhibitor Spectra of

  2012cites this paper
• Prediction of enzyme activity with neural network models based on electronic and geometrical features of substrates

  2012influential citation
• Study the pKa of C–H Bonds and Proton-Coupled Electron Transfer Process by Transition Metal Complexes via Computational Methods

  year unknowncites this paper