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Volumn 129, Issue 25, 2007, Pages 8008-8017

Transition-state variation in human, bovine, and Plasmodium falciparum adenosine deaminases

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; CELLS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; PROTOZOA;

EID: 34347227434     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja072122y     Document Type: Article
Times cited : (36)

References (49)
  • 36
    • 34347235880 scopus 로고    scopus 로고
    • Frisch, M. J.; et. al. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998 (complete reference in Supporting Information).
    • Frisch, M. J.; et. al. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998 (complete reference in Supporting Information).
  • 38
    • 34347261079 scopus 로고    scopus 로고
    • Among KIEs, commitment factors, and computational theory, the uncertainties of the ADA transition states are largely caused by the errors of measured KIEs. Commitment factors for all the three ADAs are close to zero and therefore do not contribute to the errors in the intrinsic KIEs. In addition, the small magnitudes of KIEs are not sensitive to the errors of commitment factors. The density functional methods are fairly accurate in calculating KIEs,24 and thus, the computational errors are mainly due to uncertainty of vibrational scaling factor for frequency calculation. However, the optimization and frequency calculation for both substrate and transition states were performed at the same level of theory and basis sets; therefore, this approach cancels out uncertainty of scaling factors. The errors in intrinsic KIEs are in third decimal points for all KIEs, which correspond to bond lengths of less than 0.1 Å when translated to the transition state geometry. The transit
    • 15N]) further triangulated transition state to a single structure with a bond-length fluctuation of less than 0.2 Å (95% confidential level).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.