Molecular dynamics simulation of diffusion-limited catalytic reactions

Journal of Chemical Physics

Volumn 109, Issue 19, 1998, Pages 8527-8529

  Toxvaerd, S ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038086675     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477518     Document Type: Article

References (11)

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4. S. Toxvaerd, Phys. Rev. E 53, 3710 (1996);
5. G. Geisshirt, S. Toxvaerd, and E. Præstgaard, J. Chem. Phys. 107, 9406 (1997).
6. For a general discussion of diffusion-controlled enzymatic reactions see M. E. Davis, J. D. Madura, J. Sines, B. A. Luty, S. A. Allison, and J. A. McCammon, Methods Enzymol. 202, 473 (1991).
7. H. X. Zhou, J. Chem. Phys. 108, 8139 (1998).
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11. For MD computational details, see S. Toxvaerd, Mol. Phys. 72, 159 (1991). The units of energy, length and time are ε, σ and σ m/ε, respectively. One time step of h=0.005 is used in these MD calculations.