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Volumn 127, Issue 14, 2005, Pages 5224-5237

The final catalytic step of cytochrome P450 aromatase: A density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIZATION; CARBONYLATION; CARBOXYLIC ACIDS; CATALYSIS; DEHYDRATION; IRON COMPOUNDS; PROBABILITY DENSITY FUNCTION;

EID: 84962441184     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja044716w     Document Type: Article
Times cited : (100)

References (100)
  • 2
    • 0002751786 scopus 로고
    • Oxygen activation and reactivity
    • Ortiz de Montellano, P. R. Oxygen Activation and Reactivity. In Cytochrome P450: Structure, Mechanism, and Biochemistry, 2nd ed.: Ortiz de Montellano, P. R., Ed.: Plenum Press: New York, 1995; pp 245-303.
    • (1995) Mechanism, and Biochemistry, 2nd Ed. , pp. 245-303
    • Ortiz De Montellano, P.R.1
  • 3
    • 17144425111 scopus 로고
    • Institute for Scientific Information: Philadelphia, PA
    • Brodie, A. M. H. ISI Atlas of Science: Pharmacology; Institute for Scientific Information: Philadelphia, PA, 1987; p 266.
    • (1987) ISI Atlas of Science: Pharmacology , pp. 266
    • Brodie, A.M.H.1
  • 50
    • 84962371359 scopus 로고    scopus 로고
    • note
    • (d) It is important to note that the 3-21G* basis set only has polarization functions for second-row atoms, and therefore such polarization functions are only available to sulfur in this study.
  • 57
    • 84962372013 scopus 로고    scopus 로고
    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
  • 73
    • 84962371309 scopus 로고    scopus 로고
    • (b) For the current version of TURBOMOLE, see http://www.turbomole.de.
  • 81
    • 84962479545 scopus 로고    scopus 로고
    • note
    • We were unable to perform a rigid PES scan of the distal oxygen-C19 coordinate for the initial attack of C19 by the model intermediate due to problems with self-consistent field equation convergence.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.