ArticleFrontiers in chemistry2018
A Systematic DFT Approach for Studying Mechanisms of Redox Active Enzymes.
Article in Frontiers in chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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28 citing papers in PubMed.
- The Mechanism of Nitrite Reductase.Journal of computational chemistry · 2025Article
- Coupled Binuclear Copper Sites in Biology: An Experimentally-Calibrated Computational Perspective.Coordination chemistry reviews · 2025Article
- Nitrification Mechanisms for the P460 Enzymes.The journal of physical chemistry. B · 2025Article
- Final EThe journal of physical chemistry. B · 2024Article
- Mechanisms for Methane and Ammonia Oxidation by Particulate Methane Monooxygenase.The journal of physical chemistry. B · 2024Article
- DFT Mechanistic Investigation into Ni(II)-Catalyzed Hydroxylation of Benzene to Phenol by HInorganic chemistry · 2024Article
- Scalar Relativistic All-Electron and PseudopotentialThe journal of physical chemistry. A · 2024Article
- Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase.The journal of physical chemistry. B · 2024Article
- Is There a Different Mechanism for Water Oxidation in Higher Plants?The journal of physical chemistry. B · 2023Article
- The Quantum Chemical Cluster Approach in Biocatalysis.Accounts of chemical research · 2023Review
- How Protons Move in Enzymes─The Case of Nitrogenase.The journal of physical chemistry. B · 2023Article
- Article
- Quantum Mechanical Study of Oxygen Ligands Protonation for the Stable States of the Laccase Active Site.International journal of molecular sciences · 2023Article
- Porphyryne.ACS omega · 2022Article
- Radical in the Peroxide-Produced F-Type Ferryl Form of Bovine CytochromeInternational journal of molecular sciences · 2022Article
- Energetics for COThe journal of physical chemistry. B · 2022Article
- A Mechanism for Nitrogenase Including Loss of a Sulfide.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- The active E4 structure of nitrogenase studied with different DFT functionals.Journal of computational chemistry · 2021Article
- Review
- Structural Predictive Model of Presenilin-2 Protein and Analysis of Structural Effects of Familial Alzheimer's Disease Mutations.Biochemistry research international · 2021Article
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Abstract
When DFT has been applied to study mechanisms of redox processes a common procedure has been to study the results for many different functionals. For redox reactions involving the first row transition metals, this approach has given very different results for different functionals. The conclusion has been that DFT cannot be used for these reactions. In the meantime, results with strong predictability have been generated, most noteworthy for photosystem II, where all DFT predictions have been verified by experiments performed later. In order to obtain these predictive results using DFT, an alternative, systematic approach has been used, where the key differences between the results for different functionals can be rationalized by using a single parameter, rather than using the very large number of differences in the functionals.
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