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Volumn 112, Issue 17, 2000, Pages 7283-7292

Thermodynamic integration of the free energy along a reaction coordinate in Cartesian coordinates

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EID: 0000280446     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481329     Document Type: Article
Times cited : (105)

References (37)
  • 6
    • 0030503687 scopus 로고    scopus 로고
    • edited by K. B. Lipkowitz and D. B. Boyd VCH, New York, NY
    • T. P. Straatsma, in Reviews of Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, NY, 1996), Vol. 9, p. 81.
    • (1996) Reviews of Computational Chemistry , vol.9 , pp. 81
    • Straatsma, T.P.1
  • 15
    • 0042787283 scopus 로고    scopus 로고
    • S. Boresch and M. Karplus, J. Chem. Phys. 105, 5145 (1996); J. Phys. Chem. A 103, 103 (1999).
    • (1999) J. Phys. Chem. A , vol.103 , pp. 103
  • 16
    • 0000438948 scopus 로고
    • The meandering reaction path connecting the reactant minimum with the transition state and product minimum is not easily used as the basis for an analytical reaction coordinate, though it could yield a useful suggestion. R. Elber, J. Chem. Phys. 93, 4312 (1990); E. Neria, S. Fischer, and M. Karplus, ibid. 105, 1902 (1996); use FEP to calculate the free energy difference between planes perpendicular to the reaction path. A similar approach in internal coordinates is described by T. Lazaridis, D. J. Tobias, C. L. Brooks, III, and M. E. Paulaitis, ibid. 95, 7612 (1991); umbrella sampling of a reaction coordinate based on the transition state is discussed in W. K. den Otter and W. J. Briels, ibid. 107, 4968 (1997).
    • (1990) J. Chem. Phys. , vol.93 , pp. 4312
    • Elber, R.1
  • 17
    • 0000036869 scopus 로고    scopus 로고
    • The meandering reaction path connecting the reactant minimum with the transition state and product minimum is not easily used as the basis for an analytical reaction coordinate, though it could yield a useful suggestion. R. Elber, J. Chem. Phys. 93, 4312 (1990); E. Neria, S. Fischer, and M. Karplus, ibid. 105, 1902 (1996); use FEP to calculate the free energy difference between planes perpendicular to the reaction path. A similar approach in internal coordinates is described by T. Lazaridis, D. J. Tobias, C. L. Brooks, III, and M. E. Paulaitis, ibid. 95, 7612 (1991); umbrella sampling of a reaction coordinate based on the transition state is discussed in W. K. den Otter and W. J. Briels, ibid. 107, 4968 (1997).
    • (1996) J. Chem. Phys. , vol.105 , pp. 1902
    • Neria, E.1    Fischer, S.2    Karplus, M.3
  • 18
    • 36449009704 scopus 로고
    • The meandering reaction path connecting the reactant minimum with the transition state and product minimum is not easily used as the basis for an analytical reaction coordinate, though it could yield a useful suggestion. R. Elber, J. Chem. Phys. 93, 4312 (1990); E. Neria, S. Fischer, and M. Karplus, ibid. 105, 1902 (1996); use FEP to calculate the free energy difference between planes perpendicular to the reaction path. A similar approach in internal coordinates is described by T. Lazaridis, D. J. Tobias, C. L. Brooks, III, and M. E. Paulaitis, ibid. 95, 7612 (1991); umbrella sampling of a reaction coordinate based on the transition state is discussed in W. K. den Otter and W. J. Briels, ibid. 107, 4968 (1997).
    • (1991) J. Chem. Phys. , vol.95 , pp. 7612
    • Lazaridis, T.1    Tobias, D.J.2    Brooks C.L. III3    Paulaitis, M.E.4
  • 19
    • 0001236086 scopus 로고    scopus 로고
    • The meandering reaction path connecting the reactant minimum with the transition state and product minimum is not easily used as the basis for an analytical reaction coordinate, though it could yield a useful suggestion. R. Elber, J. Chem. Phys. 93, 4312 (1990); E. Neria, S. Fischer, and M. Karplus, ibid. 105, 1902 (1996); use FEP to calculate the free energy difference between planes perpendicular to the reaction path. A similar approach in internal coordinates is described by T. Lazaridis, D. J. Tobias, C. L. Brooks, III, and M. E. Paulaitis, ibid. 95, 7612 (1991); umbrella sampling of a reaction coordinate based on the transition state is discussed in W. K. den Otter and W. J. Briels, ibid. 107, 4968 (1997).
    • (1997) J. Chem. Phys. , vol.107 , pp. 4968
    • Den Otter, W.K.1    Briels, W.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.