
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