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Volumn 121, Issue 36, 1999, Pages 8288-8295

Reversible dioxygen binding to hemerythrin. 2. Mechanism of the proton- coupled two-electron transfer to O2 at a single iron center

Author keywords

[No Author keywords available]

Indexed keywords

HEMERYTHRIN; METALLOPROTEIN; OXYGEN;

EID: 0033568037     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja992234s     Document Type: Article
Times cited : (65)

References (62)
  • 33
    • 0344130601 scopus 로고    scopus 로고
    • note
    • A quantitative analysis of the energy profile for the interconversion of oxyHr and deoxyHr (which is beyond the scope of this study) would require full geometry optimizations and corrections for zero-point vibrational energies for all the models used to define the reaction coordinate. Further, highest accuracy for energy calculations might be anticipated from hybrid density functional calculations at the B3LYP level rather than from the gradient-corrected method employed in this study.
  • 37
    • 0344130600 scopus 로고    scopus 로고
    • note
    • Exchange stabilization of the Fe d-based occupied MOs results in significant mixing with ligand-based orbitals, which complicates a direct analysis of the occupied orbitals. The metal-ligand bonding interactions are therefore inferred from the Fe d-based unoccupied MOs that are metal-ligand antibonding in nature.
  • 40
    • 0345424262 scopus 로고    scopus 로고
    • note
    • 29
  • 42
    • 0345424258 scopus 로고    scopus 로고
    • note
    • -1) provides a lower limit.
  • 46
    • 0344130597 scopus 로고    scopus 로고
    • note
    • -1), indicating that the strong hydrogen bond in oxyHr facilitates rapid PT.
  • 58
    • 0344993143 scopus 로고    scopus 로고
    • note
    • 37 Presumably, this discrepancy is due primarily to (i) reoptimization of only a subset of atomic positions in the calculation of the reaction profile and (ii) the approximate nature of the models used (i.e., conformational changes of the protein in the oxygenation reaction of deoxyHr can make a substantial contribution to ΔH‡).
  • 60
    • 0344993141 scopus 로고    scopus 로고
    • note
    • 50.51


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.