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Volumn 128, Issue 51, 2006, Pages 16851-16863

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; COMPLEXATION; COMPUTATIONAL METHODS; HYDROGEN; ISOTOPES; RATE CONSTANTS;

EID: 33845960508     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0653977     Document Type: Article
Times cited : (54)

References (73)
  • 65
    • 33845963067 scopus 로고    scopus 로고
    • Garcia-Viloca, M, Alhambra, C, Corchado, J. C, Sánchez, M. L, Villà, J, Gao, J, Truhlar, D. G. CHARMMRATE-version 2.0; University of Minnesota, Minneapolis, 2002
    • Garcia-Viloca, M.; Alhambra, C.; Corchado, J. C.; Sánchez, M. L.; Villà, J.; Gao, J.; Truhlar, D. G. CHARMMRATE-version 2.0; University of Minnesota,: Minneapolis, 2002.
  • 66
    • 33845921788 scopus 로고    scopus 로고
    • Corchado, C. J. et al. D. G. POLYRATE-version 9.0; University of Minnesota: Minneapolis
    • Corchado, C. J. et al. D. G. POLYRATE-version 9.0; University of Minnesota: Minneapolis.
  • 73
    • 33845948715 scopus 로고    scopus 로고
    • The vibrational contribution of the QM atoms to the free energy profile was calculated for all the structures of each reaction path and afterwards fitted to a polynomial as a function of the s coordinate. In this process we took into account that the first steps in the IRC were traced following the transition vector, and then the structures closer to the transition structure were not really stationary points after projecting out the component of the reaction path coordinate. See also ref 64.
    • The vibrational contribution of the QM atoms to the free energy profile was calculated for all the structures of each reaction path and afterwards fitted to a polynomial as a function of the s coordinate. In this process we took into account that the first steps in the IRC were traced following the transition vector, and then the structures closer to the transition structure were not really stationary points after projecting out the component of the reaction path coordinate. See also ref 64.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.