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Volumn 43, Issue 21, 2004, Pages 6628-6632

Structure-energy relations in methylcobalamin with and without bound axial base

Author keywords

[No Author keywords available]

Indexed keywords

MECOBALAMIN;

EID: 6344276960     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic049810s     Document Type: Article
Times cited : (35)

References (47)
  • 25
    • 0000323669 scopus 로고    scopus 로고
    • 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
    • Marx, D.1    Hutter, J.2
  • 28
    • 6344244761 scopus 로고    scopus 로고
    • Computations were performed using the CPMD program. Copyright IBM Corp. 1990-2003. Copyright MPI für Festkörperforschung, Stuttgart, Germany, 1997-2001
    • Computations were performed using the CPMD program. Copyright IBM Corp. 1990-2003. Copyright MPI für Festkörperforschung, Stuttgart, Germany, 1997-2001.
  • 42
    • 6344220348 scopus 로고    scopus 로고
    • note
    • ax bond weakens with respect to MeCbl.
  • 43
    • 6344262449 scopus 로고    scopus 로고
    • note
    • Previous calculations on models of MeCbl and AdoCbl found a similar Co-C binding energy in both cases.10a
  • 46
    • 6344281245 scopus 로고    scopus 로고
    • note
    • ax frequency is largely overestimated in the calculations. It has been demonstrated experimentally that the identity of the lower axial ligand has essentially no effect on the Co-C stretching frequency in MeCbl derivatives.28a,30


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.