A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis DOI Creative Commons
Marek Freindorf, Elfi Kraka

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(1)

Опубликована: Янв. 3, 2025

ABSTRACT Using the QM/MM methodology and a local mode analysis, we investigated character strength of FeS bonds heme groups in oxidized reduced forms Bacterioferritin from Azotobacter vinelandii . The was correlated with bond length, an energy density at critical point, charge difference F S atoms. Changing oxidation state ferrous to ferric generally makes weaker, longer, more covalent, polar. We also SFeS bending found that stronger bond, stiffer, which could play key role balance between states related biological activities.

Язык: Английский

A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis DOI Creative Commons
Marek Freindorf, Elfi Kraka

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(1)

Опубликована: Янв. 3, 2025

ABSTRACT Using the QM/MM methodology and a local mode analysis, we investigated character strength of FeS bonds heme groups in oxidized reduced forms Bacterioferritin from Azotobacter vinelandii . The was correlated with bond length, an energy density at critical point, charge difference F S atoms. Changing oxidation state ferrous to ferric generally makes weaker, longer, more covalent, polar. We also SFeS bending found that stronger bond, stiffer, which could play key role balance between states related biological activities.

Язык: Английский

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