Dielectric continuum model for calculating reorganization free energies of electron transfer in proteins

Journal of Chemical Physics

Volumn 105, Issue 9, 1996, Pages 3726-3733

  Zhou, Huan Xiang ^a  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BOUNDARY ELEMENT METHOD; CHARGE TRANSFER; COMPUTER SIMULATION; MATHEMATICAL MODELS; PERMITTIVITY; POLARIZATION; POLYNOMIALS; PROTEINS;

DIELECTRIC CONSTANT; DIELECTRIC CONTINUUM MODEL; MARCUS ELECTRON TRANSFER THEORY; POLARIZATION REORGANIZATION;

FREE ENERGY;

EID: 0030243182     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472192     Document Type: Article

References (22)

1. (a) R. A. Marcus, Discuss. Faraday Soc. 29, 21 (1960);
2. (b) J. Chem. Phys. 43, 679 (1965);
3. (c) R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
4. Actually, the fact that atomic bonds of the donor and acceptor cannot instantaneously adjust upon the transfer of the electron also contributes to the reorganization energy. Here this contribution is not considered.
5. R. M. Marcus, J. Chem. Phys. 38, 1858 (1963).
6. (a) B. S. Brunschwig, S. Ehrenson, and N. Sutin, J. Phys. Chem. 90, 3657 (1986);
7. (b) B. S. Brunschwig, S. Ehrenson, and N. Sutin, J. Phys. Chem. 91, 4714 (1987).
8. (a) M. E. Davis and J. A. McCammon, J. Comp. Chem. 10, 386 (1989);
9. (b) A. Nicholls and B. Honig, J. Comp. Chem. ibid. 12, 435 (1991);
10. (c) M. Holst and F. Saied, J. Comp. Chem. ibid. 14, 105 (1993);
11. (d) T. J. You and S. C. Harvey, J. Comp. Chem. ibid. 14, 484 (1993).
12. (a) H.-X. Zhou, Biophys. J. 65, 955 (1993);
13. (b) J. Chem. Phys. 100, 3152 (1994);
14. (c) Biophys. J. 69, 2298 (1995).
15. H.-X. Zhou, J. Am. Chem. Soc. 116, 10362 (1994).
16. G. King and A. Warshel, J. Chem. Phys. 93, 8682 (1990).
17. H.-X. Zhou and A. Szabo, J. Chem. Phys. 103, 3481 (1995).
18. J. D. Jackson, Classical Electrodynamics, (Wiley, New York 1975) 2nd ed.
19. i) appears in evaluating both terms of the reorganization energy in Eq. (2.10) and its effects are thus exactly canceled out.
20. H.-X. Zhou, Biophys. J. 64, 1711 (1993).
21. H.-X. Zhou and B. Bagchi, J. Chem. Phys. 97, 3610 (1992).
22. A. Warshel, Z. T. Chu, and W. W. Parson, Science 246, 112 (1989).