标题
Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase
作者
关键词
-
出版物
CHEMBIOCHEM
Volume -, Issue -, Pages -
出版商
Wiley
发表日期
2019-12-05
DOI
10.1002/cbic.201900636
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
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- What is the role of the isolated small water pool near FeMo-co, the active site of nitrogenase?
- (2018) Ian Dance FEBS Journal
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- Structural characterization of the P1+intermediate state of the P-cluster of nitrogenase
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- (2017) Per E. M. Siegbahn JOURNAL OF COMPUTATIONAL CHEMISTRY
- New insights into the reaction capabilities of His195 adjacent to the active site of nitrogenase
- (2017) Ian Dance JOURNAL OF INORGANIC BIOCHEMISTRY
- Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
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- (2017) Ian Dance MOLECULAR SIMULATION
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- (2017) Daniel Sippel et al. Nature Chemical Biology
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- Mechanisms of the S/CO/Se interchange reactions at FeMo-co, the active site cluster of nitrogenase
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- (2015) Margherita Maiuri et al. JOURNAL OF INORGANIC BIOCHEMISTRY
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- Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach
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- (2014) T. Spatzal et al. SCIENCE
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- (2014) Ian Dance ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
- N2Binding to the FeMo-Cofactor of Nitrogenase
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- (2014) Ragnar Bjornsson et al. Chemical Science
- Nitrogenase: a general hydrogenator of small molecules
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- Hydrogen Tunneling in Enzymes and Biomimetic Models
- (2013) Joshua P. Layfield et al. CHEMICAL REVIEWS
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- Hydrogen bonded hydrated Hydronium and Zündel ion complexes
- (2013) Gulafroz Meraj et al. JOURNAL OF MOLECULAR LIQUIDS
- Tracing the Interstitial Carbide of the Nitrogenase Cofactor during Substrate Turnover
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- Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses
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- A molecular pathway for the egress of ammonia produced by nitrogenase
- (2013) Ian Dance Scientific Reports
- First-Principles Calculations of Fischer-Tropsch Processes Catalyzed by Nitrogenase Enzymes
- (2012) Joel B. Varley et al. ChemCatChem
- IR-Monitored Photolysis of CO-Inhibited Nitrogenase: A Major EPR-Silent Species with Coupled Terminal CO Ligands
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- Ramifications of C-centering rather than N-centering of the active site FeMo-co of the enzyme nitrogenase
- (2012) Ian Dance DALTON TRANSACTIONS
- The controlled relay of multiple protons required at the active site of nitrogenase
- (2012) Ian Dance DALTON TRANSACTIONS
- EXAFS and NRVS Reveal a Conformational Distortion of the FeMo-cofactor in the MoFe Nitrogenase Propargyl Alcohol Complex
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- Dihydrogen Catalysis: A Degradation Mechanism for N2-Fixation Intermediates
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- Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
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- Electron Transfer within Nitrogenase: Evidence for a Deficit-Spending Mechanism
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- Theoretical studies on the reactivity of molybdenum enzymes
- (2011) Sebastian Metz et al. COORDINATION CHEMISTRY REVIEWS
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- (2011) Ian Dance DALTON TRANSACTIONS
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- (2011) Travis V. Harris et al. INORGANIC CHEMISTRY
- 57Fe ENDOR Spectroscopy and ‘Electron Inventory’ Analysis of the Nitrogenase E4Intermediate Suggest the Metal-Ion Core of FeMo-Cofactor Cycles Through Only One Redox Couple
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- Molecular Crystals: A Test System for Weak Bonding
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- Time dependent density functional theory with DMol3
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- Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
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