Solvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory

Journal of Chemical Physics

Volumn 104, Issue 4, 1996, Pages 1293-1308

  Bader, Joel S ^a,c   Berne, B J ^a,b  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b UNIVERSITY OF AUGSBURG   (Germany)

^c CURAGEN CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001553387     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470787     Document Type: Article

References (84)

1. A. C. Shepard, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973).
2. C. A. Coulson and D. Eisenberg, Proc. Roy. Soc. London, Ser. A 291, 445 (1966).
3. R. A. Marcus, J. Am. Chem. Soc. 24, 966 (1956).
4. R. A. Marcus, J. Am. Chem. Soc. 24, 979 (1956).
5. R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
6. R. A. Marcus, Rev. Mod. Phys. 65, 599 (1993).
7. A. J. Leggett et al., Rev. Mod. Phys. 59, 1 (1987).
8. A. M. Kuznetsov, J. Phys. Chem. 96, 3337 (1992).
9. R. A. Marcus, J. Phys. Chem. 96, 1753 (1992).
10. J. N. Gehlen, D. Chandler, H. J. Kim, and J. T. Hynes, J. Phys. Chem. 96, 1748 (1992).
11. J. N. Gehlen and D. Chandler, ;. Chem. Phys. 97, 4958 (1992).
12. M. Marchi, J. N. Gehlen, D. Chandler, and M. Newton, J. Am. Chem. Soc. 115, 4178 (1993).
13. X. Song and R. A. Marcus, J. Chem. Phys. 99, 7768 (1993).
14. J. J. Zhu and R. I. Cukier, J. Chem. Phys. 102, 8398 (1995).
15. M. Born, Z. Physik 1, 45 (1920).
16. P. Debye, Polar Molecules (Dover, New York, 1929).
17. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
18. J. G. Kirkwood, J. Chem. Phys. 7, 911 (1936).
19. H. Fröhlich, Theory of Dielectrics (Oxford University, Oxford, 1949).
20. C. J. F. Bottcher, Theory of Electric Polarization (Elsevier, New York, 1978).
21. J. Warwicker and H. C. Watson, J. Mol. Biol. 157, 671 (1982).
22. M. K. Gilson, K. A. Sharp, and B. Honig, J. Comput. Chem. 9, 327 (1988).
23. A. Nicholls and B. Honig, J. Comput. Chem. 12, 435 (1991).
24. B. Honig and A. Nicholls, Science 268, 1144 (1995).
25. C. Cortis and R. A. Friesner (in preparation).
26. V. Mohan, M. E. Davis, J. A. McCammon, and B. M. Pettitt, J. Phys. Chem. 96, 6428 (1992).
27. S. W. Rick and B. J. Berne, J. Am. Chem. Soc. 116, 3949 (1994).
28. D. J. Tannor et al., J. Am. Chem. Soc. 116, 11 875 (1994).
29. J. S. Bader and B. J. Berne (in preparation).
30. S. W. Rick and B. J. Berne, J. Am. Chem. Soc. 116, 3949 (1984).
31. M. Sprik, M. L. Klein, and K. Watanabe, J. Phys. Chem. 94, 6483 (1990).
32. P. O. Astrand, A. Wallqvist, G. Karlstrom, and P. Linse, J. Chem. Phys. 95, 8419 (1991).
33. J. C. Shelley, M. Sprik, and M. L. Klein, Langmuir 9, 916 (1993).
34. J. S. Cao and B. J. Berne, J. Chem. Phys. 99, 2902 (1993).
35. J. Lobaugh and G. A. Voth, J. Chem. Phys. 100, 3039 (1994).
36. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
37. X. G. Zhao and R. I. Cukier, J. Phys. Chem. 99, 945 (1995).
38. M. H. New and B. J. Berne, J. Am. Chem. Soc. 117, 7172 (1995).
39. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
40. W. L. Jorgensen et al., J. Chem. Phys. 79, 926 (1983).
41. J. T. Blair, K. Krogh-Jespersen, and R. M. Levy, J. Am. Chem. Soc. 111, 6948 (1989).
42. J. T. Blair, R. M. Levy, and K. Krogh-Jespersen, Chem. Phys. Lett. 166, 429 (1990).
43. R. M. Levy, D. B. Kitchen, J. T. Blair, and K. Krogh-Jespersen, J. Phys. Chem. 94, 4470 (1990).
44. J. Ulstrup, Charge Transfer Processes in Condensed Media (Springer, New York, 1979).
45. P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987).
46. A. Warshel, Z. T. Chu, and W. W. Parsons, Science 246, 112 (1989).
47. J. S. Bader, R. A. Kuharski, and D. Chandler, J. Chem. Phys. 93, 230 (1990).
48. D. Chandler, in Liquids, Freezing and Glass Transition, Les Mouches, Session U, 1989, edited by J. P. Hansen, D. Levesque, and J. Zinn-Justin (North-Holland, New York, 1991).
49. X. Song and A. A. Stuchebrukhov, J. Chem. Phys. 99, 969 (1993).
50. R. Egger and C. H. Mak, J. Chem. Phys. 99, 2541 (1993).
51. K. Sharp and B. Honig, Annu. Rev. Biophys. Biophys. Chem. 19, 301 (1990).
52. J. S. Bader and B. J. Berne (in preparation).
53. Y.-P. Liu and M. D. Newton, J. Phys. Chem. 98, 7162 (1994).
54. B. Jayaram, R. Fine, K. Sharp, and B. Honig, J. Phys. Chem. 93, 4320 (1989).
55. H. Li and M. Kardar, Phys. Rev. Lett. 67, 3275 (1991).
56. . Li and M. Kardar, Phys. Rev. A 46, 6490 (1992).
57. D. Chandler, Phys. Rev. E 48, 2898 (1993).
58. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Chem. Phys. (in press).
59. L. R. Pratt (personal communication).
60. J. S. Bader and B. J. Berne (in preparation).
61. M. J. Neumann, J. Chem. Phys. 85, 1567 (1986).
62. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
63. D. Van Belle and S. J. Wodak, J. Am. Chem. Soc. 115, 647 (1993).
64. K. Kondo and T. Oka, J. Phys. Soc. Jpn. 15, 307 (1960).
65. A. D. Buckingham, D. A. Ramsey, and J. Tyrell, Can. J. Phys. 48, 1242 (1970).
66. D. E. Freeman and W. Klemperer, J. Chem. Phys. 45, 52 (1966).
67. V. T. Jones and J. B. Coon, J. Mol. Spectrosc. 31, 137 (1969).
68. G. Ciccotti, M. Ferrario, and J. Ryckaert, Mol. Phys. 47, 1253 (1982).
69. H. C. Andersen, J. Comput. Phys. 52, 24 (1983).
70. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University, New York, 1987).
71. R. A. Kuharski et al., J. Chem. Phys. 89, 3248 (1988).
72. H. H. Jaffe and M. Orchin, Theory and Applications of U.V. Spectroscopy (Wiley, New York, 1962).
73. These modifications to the program PBF were performed with the kind and invaluable assistance of C. Cortis.
74. R. A. Kuharski and D. Chandler, J. Phys. Chem. 91, 2978 (1987).
75. I. Bhattacharya-Kodali and G. A. Voth, J. Phys. Chem. 97, 11 253 (1993).
76. S.-H. Chong, S.-I. Miura, G. Basu, and F. Hirata, J. Phys. Chem. 99, 10526 (1995).
77. D. Beglov and B. Roux, J. Chem. Phys. 103, 360 (1995).
78. B. D. Bursulaya, D. A. Zichi, and H. J. Kim, J. Phys. Chem. 99, 10 069 (1995).
79. S. J. Stuart and B. J. Berne (in preparation).
80. K. Sharp, A. Jean-Charles, and B. Honig, J. Phys. Chem. 96, 3822 (1992).
81. A. D. Buckingham, Proc. R. Soc. London, Ser. A 238, 235 (1956).
82. K. Krynicki, C. D. Green, and D. W. Sawyer, Discuss. Faraday Soc. 66, 199 (1978).
83. J. Jonas, T. DeFries, and D. J. Wilber, J. Chem. Phys. 65, 582 (1976).
84. K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989).