Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods.
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Summary
The full reaction mechanism of this enzyme is studied with various computational methods and it is found that the reaction energies are sensitive to the size of the QM system, the basis set, and the density functional theory method, in agreement with previous studies.
- Type
- dissertation
- Published
- 2018-11-30
- Cited by
- 22
- References
- 78
- Access
- Open access
- OpenAlex
- https://openalex.org/W30500163
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:54565745
Keywords
Botulinum neurotoxin, Medicine, Botulinum toxin, Psychotherapist, Anesthesia
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Cited by
- Hydrogen Evolution in [NiFe] Hydrogenases: A Case of Heterolytic Approach between Proton and Hydride.
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- Learning from nature: Understanding hydrogenase enzyme using computational approach
- Theoretical Studies of Nickel-Dependent Enzymes
- Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
- Conformational effects of [Ni2(𝞵-SAr)2] cores on their electrocatalytic activity.
- Molecular electrocatalysts for Hydrogen Evolution Reaction: The input from quantum chemistry.
- Structural Basis of the Function of [NiFe]-hydrogenases
- QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters
- Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research.
- Modern multireference methods and their application in transition metal chemistry.
- Second and Outer Coordination Sphere Effects in Nitrogenase, Hydrogenase, Formate Dehydrogenase, and CO Dehydrogenase
- Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
- FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions
- Fully Oxidized State of the Oxygen-Tolerant [NiFe] Hydrogenase from Hydrogenophilus thermoluteolus SH: A Quantum Mechanics Cluster and Quantum Mechanics/Molecular Mechanics Study
- How Geometric Constraints Control the Hydride Position and Activity in [NiFe]-Hydrogenases and Their Biomimetic Complexes
- Addressing Long‐Standing Challenges in Computational Enzymology With Large QM‐Cluster Models of the [Ni, Fe]‐Hydrogenase Proton Transfer
- Paramagnetic Transition Metal Hydride Complexes.
- Correlating Protein Dynamics and Catalytic Activity of a Model Hydrogenase Using Paramagnetic and Biological Nuclear Magnetic Resonance Spectroscopy.
- [NiFe] Hydrogenases: A Paradigm for Bioinorganic Hydrogen Conversion