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Volumn 119, Issue 3, 2003, Pages 1313-1319

Reaction paths based on mean first-passage times

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; PHOTOSYNTHESIS; PROBABILITY; REACTION KINETICS;

EID: 0043268848     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1570396     Document Type: Article
Times cited : (81)

References (35)
  • 4
    • 0003871536 scopus 로고    scopus 로고
    • edited by O. M. Becker, A. D. MacKerell, Jr., B. Roux, and M. Watanabe Dekker, New York
    • J. E. Straub, in Computational Biochemistry and Biophysics, edited by O. M. Becker, A. D. MacKerell, Jr., B. Roux, and M. Watanabe (Dekker, New York, 2001).
    • (2001) Computational Biochemistry and Biophysics
    • Straub, J.E.1
  • 6
    • 0043152495 scopus 로고    scopus 로고
    • An alternative approach is to sample and analyze a multitude of reaction events (Refs. 31 and 32)
    • An alternative approach is to sample and analyze a multitude of reaction events (Refs. 31 and 32).
  • 10
    • 0042150550 scopus 로고    scopus 로고
    • note
    • This amounts to minimizing an action integral, and similar methods have been used to solve boundary-value problems in classical mechanics (Refs. 33 and 34).
  • 16
    • 0042150549 scopus 로고    scopus 로고
    • note
    • The location of the reactant region K does not affect the calculation of the reaction coordinate τ(x); it is involved only in the construction of reaction path.
  • 17
    • 0043152493 scopus 로고    scopus 로고
    • Extension to more general boundary conditions is possible (Refs. 11 and 14)
    • Extension to more general boundary conditions is possible (Refs. 11 and 14).
  • 19
    • 0043152494 scopus 로고    scopus 로고
    • note
    • This choice of the product region seems to be close enough to the limit of single-point product region. As the product region shrinks to zero volume, the MFPT τ will diverge but -∇τ/|∇τ|, which is what we need for constructing reaction paths, will still be well defined. Nevertheless, the product region must have finite volume in numerical calculations.
  • 24
    • 0041649635 scopus 로고    scopus 로고
    • note
    • In the literature the term reaction center chlorophylls refers typically to the set of six chlorophylls in the center (including the pair P700) which are part of the electron transfer chain (Ref. 23).
  • 29
    • 0041649636 scopus 로고    scopus 로고
    • note
    • The first passage corresponds to the first term in the so-called sojourn expansion whose higher-order terms cover subsequent escapes from and returns to the reaction center (Ref. 26).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.