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- Paul, Jan, et al.
(författare)
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Ab initio calculations of electron distributions in heme-CO models
- 1983
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Ingår i: Biochimica et Biophysica Acta - Bioenergetics. - : Elsevier BV. - 0005-2728 .- 1879-2650. ; 722:1, s. 209-213
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Tidskriftsartikel (refereegranskat)abstract
- We have, by the use of ab initio calculations, found a back-bonding state of π symmetry close to the Fermi level for CO bound to FeN5C14. We thus find it likely that small shifts of the redox potential ¦EF - Ev¦ will cause relatively large changes of the CO vibrational frequency. The separation of Fe 3d orbitals in our heme model is found to agree with what is predicted by ligand field theory for Oh symmetry. This paper presents nonrelativistic Hartree-Fock-Slater calculations of the 5σ bonding and 2π back-bonding between CO and Fe. The effects of up to 19 additional atoms are discussed for models of heme (COFe to COFeN5C14). The filled back-bonding state is found to be strongly influenced by second nearest neighbor atoms. By use of symmetry orbitals we have resolved the Fe 3d orbitals into the T2g and Eg representations of the Oh point group and find the former states to be occupied whereas the latter are unoccupied. The difference in occupancy is reduced when the CO ligand is removed which also causes an increased density of states at the Fermi level, i.e., the highest occupied and lowest unoccupied orbitals. Possible correlations between our data and experimental results are discussed for heme proteins as well as for metal surfaces.
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| 3. |
- Smith, C A, et al.
(författare)
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The trfA and trfB promoter regions of broad host range plasmid RK2 share common potential regulatory sequences.
- 1984
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Ingår i: Nucleic Acids Research. - 0305-1048 .- 1362-4962. ; 12:8
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Tidskriftsartikel (refereegranskat)abstract
- The positions of the trfA and trfB promoters of broad host range IncP plasmid RK2 (identical to RP1, RP4, R68 and R18 ) were identified by RNA polymerase protection studies, and the nucleotide sequences of the promoter regions determined. A mutation within the trfA promoter sequence is associated with loss of kilD activity. In addition a probable promoter region for the kilB locus was identified. The three promoter regions share common palindromic sequences which may serve as sites for the coordinate regulation of replication and kil functions.
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