ArticleFrontiers in chemistry2019
Benchmark of Density Functionals for the Calculation of the Redox Potential of Fe
Article in Frontiers in chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 21 citations in OpenAlex.
- Computational investigation of spin-resolved energy landscapes of FeCFrontiers in chemistry · 2026Article
- Targeting macro- and micro-nutrient regulation of HNeurotherapeutics : the journal of the American Society for Experimental NeuroTherapeutics · 2025Review
- Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set.Journal of chemical theory and computation · 2023Article
- Revisiting the HORoyal Society open science · 2023Article
- Structural Determinants of Redox Conduction Favor Robustness over Tunability in Microbial Cytochrome Nanowires.bioRxiv : the preprint server for biology · 2023Article
- Oxidation of l-leucine amino acid initiated by hydroxyl radical: are transition metal ions an enhancement factor?Royal Society open science · 2022Article
- Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins.Inorganic chemistry · 2022Article
- New insights into the competition between antioxidant activities and pro-oxidant risks of rosmarinic acid.RSC advances · 2022Article
- Development of a Novel MR Colonography via Iron-Based Solid Lipid Nanoparticles.International journal of nanomedicine · 2022Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Iron is a very important transition metal often found in proteins. In enzymes specifically, it is often found at the core of reaction mechanisms, participating in the reaction cycle, more often than not in oxidation/reduction reactions, where it cycles between its most common Fe(III)/Fe(II) oxidation states. QM and QM/MM computational methods that study these catalytic reaction mechanisms mostly use density functional theory (DFT) to describe the chemical transformations. Unfortunately, density functional is known to be plagued by system-specific and property-specific inaccuracies that cast a shadow of uncertainty over the results. Here we have modeled 12 iron coordination complexes, using ligands that represent amino acid sidechains, and calculated the accuracy with which the most common density functionals reproduce the redox properties of the iron complexes (specifically the electronic component of the redox potential at 0 K,
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