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Volumn 131, Issue 33, 2009, Pages 11751-11761

The molecular mechanism of the catalase reaction

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSITIONS; ENZYMES; OXIDATION; PEROXIDES; POLYVINYL CHLORIDES;

EID: 69049113939     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9018572     Document Type: Article
Times cited : (350)

References (103)
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    • (2001) Handbook of Metalloproteins , vol.1
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    • Ab initio molecular dynamics: Theory and implementation
    • Grotendorst, J, Ed, John von Neumann Institute for Computing: Julich, Germany
    • (b) Marx, D.; Hutter, J.; Ab initio molecular dynamics: Theory and implementation. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; John von Neumann Institute for Computing: Julich, Germany, 2000; pp 301-409.
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , pp. 301-409
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    • (1997) Copyright MPI für Festkörperforschung
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    • b)] is not a good idea since the free energy map (associated to the metadynamics simulation) would not allow to differentiate among all states of the reaction, which would appear very close in the free energy surface.
    • b)] is not a good idea since the free energy map (associated to the metadynamics simulation) would not allow to differentiate among all states of the reaction, which would appear very close in the free energy surface.
  • 88
    • 69049084297 scopus 로고    scopus 로고
    • The spin density was integrated using Bader's Atoms-In-Molecules theory (Bader, R. F.W.Atomsin Molecules: A Quantum Theory; Oxford University Press: New York, 1990).
    • The spin density was integrated using Bader's Atoms-In-Molecules theory (Bader, R. F.W.Atomsin Molecules: A Quantum Theory; Oxford University Press: New York, 1990).
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    • Analysis excluding the variable N-terminal end and the C-terminal domain, following reference 42.
    • Analysis excluding the variable N-terminal end and the C-terminal domain, following reference 42.
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