ArticleJournal of computational chemistry2013
Calculating standard reduction potentials of [4Fe-4S] proteins.
Article in Journal of computational chemistry, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Two local minima for structures of [4Fe-4S] clusters obtained with density functional theory methods.Scientific reports · 2023Article
- Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase.Molecules (Basel, Switzerland) · 2022Article
- Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins.Inorganic chemistry · 2022Article
- Theoretical Modeling of Redox Potentials of Biomolecules.Molecules (Basel, Switzerland) · 2022Review
- Mutation effects on charge transport through the p58c iron-sulfur protein.Chemical science · 2020Article
- The NMR contribution to protein-protein networking in Fe-S protein maturation.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2018Review
- Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.Chemistry (Weinheim an der Bergstrasse, Germany) · 2017Article
- Protein dynamics and the all-ferrous [Fe4 S4 ] cluster in the nitrogenase iron protein.Protein science : a publication of the Protein Society · 2016Article
- Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins.PLoS computational biology · 2014Article
- Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy.Journal of chemical theory and computation · 2014Article
- Identifying sequence determinants of reduction potentials of metalloproteins.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2013Article
- Identifying residues that cause pH-dependent reduction potentials.Biochemistry · 2013Article
- Characterizing the effects of the protein environment on the reduction potentials of metalloproteins.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2013Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The oxidation-reduction potentials of electron transfer proteins determine the driving forces for their electron transfer reactions. Although the type of redox site determines the intrinsic energy required to add or remove an electron, the electrostatic interaction energy between the redox site and its surrounding environment can greatly shift the redox potentials. Here, a method for calculating the reduction potential versus the standard hydrogen electrode, E°, of a metalloprotein using a combination of density functional theory and continuum electrostatics is presented. This work focuses on the methodology for the continuum electrostatics calculations, including various factors that may affect the accuracy. The calculations are demonstrated using crystal structures of six homologous HiPIPs, which give E° that are in excellent agreement with experimental results.
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