ReviewRSC advances2021
A quantum chemical approach for the mechanisms of redox-active metalloenzymes.
Review in RSC advances, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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24 citing papers in PubMed.
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- DFT Mechanistic Investigation into Ni(II)-Catalyzed Hydroxylation of Benzene to Phenol by HInorganic chemistry · 2024Article
- Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase.The journal of physical chemistry. B · 2024Article
- Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set.Journal of chemical theory and computation · 2023Article
- Is There a Different Mechanism for Water Oxidation in Higher Plants?The journal of physical chemistry. B · 2023Article
- Two local minima for structures of [4Fe-4S] clusters obtained with density functional theory methods.Scientific reports · 2023Article
- Enzymatic and Bioinspired Systems for Hydrogen Production.International journal of molecular sciences · 2023Review
- 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
- Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory Study.Inorganic chemistry · 2023Article
- Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?The journal of physical chemistry. B · 2022Article
- Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins.Inorganic chemistry · 2022Article
- Status report on the quantum chemical cluster approach for modeling enzyme reactions.Communications chemistry · 2022Article
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1 author.
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Abstract
During the past 20 years, quantum chemistry has grown to be a significant part in the investigation of mechanisms for redox-active enzymes. In our group we have developed an approach that has been applied to a large number of such systems. Hybrid density functional theory (hybrid DFT) has from the start of these investigations been the leading electronic structure tool. An understanding of how the method works in practice has significantly improved the accuracy and applicability. During the past ten years, it has been found that the results for redox enzymes mainly depend on the chosen fraction of exact exchange in the functional, and that a choice of 15% has worked best. The idea has therefore been to vary that fraction over a reasonable range and study the relative energy dependence. For modeling the enzymes, a cluster approach has been developed. In the present review the development of the method we used is described from its start in work on photosystem II, fifteen years ago. Examples from a few recent applications are described, where the metals have been iron, nickel, copper, cobalt or manganese. The results are in excellent agreement with available experiments, and a large number of new predictions have been made.
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