We report results of Xα valence bond scattered wave (Xα-VB-SW) calculations for a variety of clusters that mimic the active sites in iron-sulfur proteins: Fe(SR)41-,2- (R = H, CH3), Fe2S2(SH)42-,3-, and Fe4S4(SCH3)42-,3-. Emphasis is placed on comparisons among the various clusters, including changes in the elctron distribution upon reduction, upon going from low spin to high spin, and upon changes in cluster geometry. We present estimates based on the calculations of Mössbauer isomer shifts and quadrupole splittings which lead to a consistent account of many experimental observations. The calculations predict the iron-(bridging sulfur) bonds to be stronger than those between iron and the terminal sulfur atoms; this has interesting structur...
AbstractThe properties of the [4Fe-4S]2+/+ cluster in wild-type and the A33Y variant of Pyrococcus f...
Iron–sulfur (FeS) proteins are universally found in nature with actives sites ranging in complexity ...
Dey A, Glaser T, Couture MMJ, et al. Ligand K-Edge X-ray absorption spectroscopy of [Fe4S4](1+,2+,3+...
Models of several types of iron-sulfur clusters (e.g., Fe4S4(SCH3)42-/3-/4-) have been studied with ...
Recent spectroscopic and magnetic susceptibility studies of the iron center in the two-iron ferredox...
Iron-sulfur clusters are ubiquitous and evolutionary ancient prosthetic groups which participate in ...
This communication addresses a simple question by means of density functional calculations: Why is i...
This thesis describes the investigation of reactions of iron-sulfur clusters in proteins using direc...
Glaser T, Rose K, Anxolabehere-Mallart E, et al. The electronic structures of iron-sulfur clusters i...
The application of classical molecular dynamics simulations to the study of metalloenzymes has been ...
W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O....
The stability and unusual electronic properties of the sulfur coordinated iron atoms in nonheme iron...
Sulfur K-edge X-ray absorption spectroscopy of a hydrogen-bonded elongated [Fe{sub 4}S{sub 4}]{sup 2...
Magnetization measurements and variable temperature optical spectroscopy have been used to investiga...
Elucidating how proteins control the reduction potentials (E0') of [Fe--S] clusters is a longstandin...
AbstractThe properties of the [4Fe-4S]2+/+ cluster in wild-type and the A33Y variant of Pyrococcus f...
Iron–sulfur (FeS) proteins are universally found in nature with actives sites ranging in complexity ...
Dey A, Glaser T, Couture MMJ, et al. Ligand K-Edge X-ray absorption spectroscopy of [Fe4S4](1+,2+,3+...
Models of several types of iron-sulfur clusters (e.g., Fe4S4(SCH3)42-/3-/4-) have been studied with ...
Recent spectroscopic and magnetic susceptibility studies of the iron center in the two-iron ferredox...
Iron-sulfur clusters are ubiquitous and evolutionary ancient prosthetic groups which participate in ...
This communication addresses a simple question by means of density functional calculations: Why is i...
This thesis describes the investigation of reactions of iron-sulfur clusters in proteins using direc...
Glaser T, Rose K, Anxolabehere-Mallart E, et al. The electronic structures of iron-sulfur clusters i...
The application of classical molecular dynamics simulations to the study of metalloenzymes has been ...
W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O....
The stability and unusual electronic properties of the sulfur coordinated iron atoms in nonheme iron...
Sulfur K-edge X-ray absorption spectroscopy of a hydrogen-bonded elongated [Fe{sub 4}S{sub 4}]{sup 2...
Magnetization measurements and variable temperature optical spectroscopy have been used to investiga...
Elucidating how proteins control the reduction potentials (E0') of [Fe--S] clusters is a longstandin...
AbstractThe properties of the [4Fe-4S]2+/+ cluster in wild-type and the A33Y variant of Pyrococcus f...
Iron–sulfur (FeS) proteins are universally found in nature with actives sites ranging in complexity ...
Dey A, Glaser T, Couture MMJ, et al. Ligand K-Edge X-ray absorption spectroscopy of [Fe4S4](1+,2+,3+...