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Volumn 47, Issue 10, 2008, Pages 3978-3992

Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND; SOLVENT; SUPEROXIDE DISMUTASE;

EID: 43649099121     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic702412y     Document Type: Article
Times cited : (34)

References (113)
  • 35
    • 0000579916 scopus 로고    scopus 로고
    • Messerschmidt, A, Huber, R, Poulos, T, Wieghardt, K, Eds, John Wiley & Sons: Chichester, U.K
    • Miller, A.-F. In Handbook of Metalloenzymes; Messerschmidt, A., Huber, R., Poulos, T., Wieghardt, K., Eds.; John Wiley & Sons: Chichester, U.K., 2001; pp 668-682.
    • (2001) Handbook of Metalloenzymes , pp. 668-682
    • Miller, A.-F.1
  • 91
    • 44349181787 scopus 로고    scopus 로고
    • 2+SOD is caused primarily by a larger linear B-term contribution to the MCD intensity.
    • 2+SOD is caused primarily by a larger linear B-term contribution to the MCD intensity.
  • 95
    • 44349180643 scopus 로고    scopus 로고
    • Two different DFT functionals were used in QM/MM geometry optimizations and single-point calculations, BP and B3LYP, respectively; however, both functionals yielded nearly identical computed bonding descriptions see Supporting Information for MO energies, occupations, and compositions
    • Two different DFT functionals were used in QM/MM geometry optimizations and single-point calculations, BP and B3LYP, respectively; however, both functionals yielded nearly identical computed bonding descriptions (see Supporting Information for MO energies, occupations, and compositions).
  • 98
    • 44349162629 scopus 로고    scopus 로고
    • As for the oxidized models, DFT calculations on the reduced models were performed with both the BP and B3LYP functionals to ensure that the choice of functional did not strongly affect the outcome of the calculation. The results obtained using the B3LYP functional are discussed in the text, while those obtained by employing the BP functional are included in the Supporting Information.
    • As for the oxidized models, DFT calculations on the reduced models were performed with both the BP and B3LYP functionals to ensure that the choice of functional did not strongly affect the outcome of the calculation. The results obtained using the B3LYP functional are discussed in the text, while those obtained by employing the BP functional are included in the Supporting Information.
  • 99
    • 44349191838 scopus 로고    scopus 로고
    • 3+ 3d-based occupied spin-up MOs relative to their unoccupied spin-down counterparts, thus resulting in a large admixture of ligand orbital character to the former.
    • 3+ 3d-based occupied spin-up MOs relative to their unoccupied spin-down counterparts, thus resulting in a large admixture of ligand orbital character to the former.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.