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Volumn 45, Issue 26, 2006, Pages 11051-11059

Multireference ab initio calculations on reaction intermediates of the multicopper oxidases

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; COPPER OXIDASE; ORGANOMETALLIC COMPOUND; OXIDOREDUCTASE; UNCLASSIFIED DRUG;

EID: 33846598076     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0619512     Document Type: Article
Times cited : (40)

References (54)
  • 1
    • 0003711989 scopus 로고    scopus 로고
    • Messerschmidt, A, Ed, World Scientific: Singapore, River Edge, NJ
    • Messerschmidt, A. In Multicopper oxidases; Messerschmidt, A., Ed.; World Scientific: Singapore, River Edge, NJ, 1997; pp 23-80.
    • (1997) Multicopper oxidases , pp. 23-80
    • Messerschmidt, A.1
  • 3
    • 0029937108 scopus 로고    scopus 로고
    • Xu, F. Biochemistry 1996, 35, 7608-7614.
    • (1996) Biochemistry , vol.35 , pp. 7608-7614
    • Xu, F.1
  • 4
    • 2142757335 scopus 로고    scopus 로고
    • Messerschmidt, A, Huber, R, Wieghardt, K, Poulos, T, Eds, Wiley: New York
    • Davies, G. J.; Ducros, V. In Handbook of Metalloproteins; Messerschmidt, A., Huber, R., Wieghardt, K., Poulos, T, Eds.; Wiley: New York, 2001; pp 1359-1368.
    • (2001) Handbook of Metalloproteins , pp. 1359-1368
    • Davies, G.J.1    Ducros, V.2
  • 25
  • 31
  • 34
    • 33846625948 scopus 로고    scopus 로고
    • Neese, F. ORCA-An ab initio, Density Functional and Semiempirical program package, version 2.4; Max-Planck-Insitut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2004
    • Neese, F. ORCA-An ab initio, Density Functional and Semiempirical program package, version 2.4; Max-Planck-Insitut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2004.
  • 48
    • 33846620142 scopus 로고    scopus 로고
    • Because we have used the unrestricted Kohn-Sham (KS) formalism, the resulting KS determinants are not eigenfunctions of the Ŝ 2 operator. While the deviation from the pure S, 3/2 (or S, 1 for peroxy) states is negligible for the ferromagnetically coupled states, the antiferromagnetically coupled states deviate significantly from pure S, 1/2 (or S, 0) states, which can only be described by multireference wave functions. Nevertheless, this approach is routinely used in the studies of antiferromagnetically coupled model complexes representing metal sites in proteins. The reported values are unrestricted DFT energies without spin projection. The broken-symmetry technique can be used to correct the energies of the antiferromagnetically coupled (AF) states, viz. E AF, EF, 3/2(EF, E BS) for all three coppers coupled and EAF, EF
    • AF is the corrected energy of the AF state.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.