ArticleJournal of computational chemistry2025
A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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Who cites it
4 citing papers in PubMed.
- Umpolung Character of Styrenes: Mechanism and Stereoselective Studies of α, β-Substituted Amino Acids Using Chiral Ir-Phosphine Complexes.Journal of computational chemistry · 2026Article
- Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.The journal of physical chemistry. B · 2026Article
- Exploring the Copper(I)-Catalyzed Azide-Alkyne Cycloaddition: A Unified Reaction Valley Approach and Local Vibrational Mode Study.The journal of physical chemistry. A · 2026Article
- Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals.Journal of chemical theory and computation · 2026Article
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Authors and funding
2 authors.
Funding
Abstract
Using the QM/MM methodology and a local mode analysis, we investigated a character and a strength of FeS bonds of heme groups in oxidized and reduced forms of Bacterioferritin from Azotobacter vinelandii. The strength of the FeS bonds was correlated with a bond length, an energy density at a bond critical point, and a charge difference of the F and S atoms. Changing the oxidation state from ferrous to ferric generally makes the FeS bonds weaker, longer, more covalent, and more polar. We also investigated the SFeS bond bending and found that the stronger FeS bond, generally makes the SFeS bond bending stiffer, which could play a key role in the balance between ferric and ferrous oxidation states and related biological activities.
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