Thermodynamics of cavity formation in water and n-hexane using the Widom particle insertion method

Journal of Chemical Physics

Volumn 111, Issue 18, 1999, Pages 8576-8587

  Tomás Oliveira, Isabel ^a   Wodak, Shoshana J ^a  

^a UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347416078     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480199     Document Type: Article

References (76)

1. W. Kauzmann, Adv. Protein Chem. 14, 1 (1959).
2. K. Dill, Biochemistry 29, 7133 (1990).
3. A. Ben-Naim, Water and Aqueous Solutions (Plenum, New York, 1974).
4. R. Battino and H. L. Clever, Chem. Rev. 66, 395 (1966); E. Wilhelm, R. Battino, and R. J. Wilcock, ibid. 77, 219 (1977).
5. R. Battino and H. L. Clever, Chem. Rev. 66, 395 (1966); E. Wilhelm, R. Battino, and R. J. Wilcock, ibid. 77, 219 (1977).
6. M. H. Abraham, J. Am. Chem. Soc. 104, 2085 (1982).
7. D. D. Eley, Trans. Faraday Soc. 35, 1281 (1939); 35, 1421 (1939); H. S. Frank and M. W. Evans, J. Chem. Phys. 13, 507 (1945).
8. D. D. Eley, Trans. Faraday Soc. 35, 1281 (1939); 35, 1421 (1939); H. S. Frank and M. W. Evans, J. Chem. Phys. 13, 507 (1945).
9. D. D. Eley, Trans. Faraday Soc. 35, 1281 (1939); 35, 1421 (1939); H. S. Frank and M. W. Evans, J. Chem. Phys. 13, 507 (1945).
10. A. Ben-Naim and Y. Marcus, J. Chem. Phys. 81, 2016 (1984).
11. R. A. Pierroti, Chem. Rev. 76, 718 (1976).
12. D. Mirejovsky and E. M. Arnett, J. Am. Chem. Soc. 105, 1112 (1983); G. I. Makhatadze and P. L. Privalov, J. Chem. Thermodyn. 20, 405 (1988); R. Fernandez-Prini and R. Crovetto, J. Phys. Chem. Ref. Data 18, 1231 (1989).
13. D. Mirejovsky and E. M. Arnett, J. Am. Chem. Soc. 105, 1112 (1983); G. I. Makhatadze and P. L. Privalov, J. Chem. Thermodyn. 20, 405 (1988); R. Fernandez-Prini and R. Crovetto, J. Phys. Chem. Ref. Data 18, 1231 (1989).
14. D. Mirejovsky and E. M. Arnett, J. Am. Chem. Soc. 105, 1112 (1983); G. I. Makhatadze and P. L. Privalov, J. Chem. Thermodyn. 20, 405 (1988); R. Fernandez-Prini and R. Crovetto, J. Phys. Chem. Ref. Data 18, 1231 (1989).
15. G. Makhatadze and P. Privalov, J. Mol. Biol. 213, 375 (1990); K. Murphy and S. Gill, Thermochim. Acta 172, 11 (1990).
16. G. Makhatadze and P. Privalov, J. Mol. Biol. 213, 375 (1990); K. Murphy and S. Gill, Thermochim. Acta 172, 11 (1990).
17. K. A. Sharp and B. Madan, J. Phys. Chem. B 101, 4343 (1997).
18. H. Reiss, H. L. Frisch, and J. L. Lebowitz, J. Chem. Phys. 31, 369 (1959); H. Reiss, Adv. Chem. Phys. 9, 1 (1966).
19. H. Reiss, H. L. Frisch, and J. L. Lebowitz, J. Chem. Phys. 31, 369 (1959); H. Reiss, Adv. Chem. Phys. 9, 1 (1966).
20. R. A. Pierroti, J. Phys. Chem. 67, 1840 (1963); 69, 281 (1965).
21. R. A. Pierroti, J. Phys. Chem. 67, 1840 (1963); 69, 281 (1965).
22. E. Wilhelm and R. Battino, J. Chem. Phys. 55, 4012 (1971); 56, 563 (1972).
23. E. Wilhelm and R. Battino, J. Chem. Phys. 55, 4012 (1971); 56, 563 (1972).
24. L. R. Pratt and D. Chandler, J. Chem. Phys. 67, 3683 (1977); 73, 3430 (1980); L. R. Pratt, Annu. Rev. Phys. Chem. 36, 433 (1985).
25. L. R. Pratt and D. Chandler, J. Chem. Phys. 67, 3683 (1977); 73, 3430 (1980); L. R. Pratt, Annu. Rev. Phys. Chem. 36, 433 (1985).
26. L. R. Pratt and D. Chandler, J. Chem. Phys. 67, 3683 (1977); 73, 3430 (1980); L. R. Pratt, Annu. Rev. Phys. Chem. 36, 433 (1985).
27. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
28. R. W. Zawanzig, J. Chem. Phys. 22, 1420 (1954); D. L. Beveridge and F. M. DiCapua, Annu. Rev. Biophys. Biophys. Chem. 18, 431 (1989); T. P. Straatsma and J. A. McCammon, J. Chem. Phys. 95, 1175 (1991).
29. R. W. Zawanzig, J. Chem. Phys. 22, 1420 (1954); D. L. Beveridge and F. M. DiCapua, Annu. Rev. Biophys. Biophys. Chem. 18, 431 (1989); T. P. Straatsma and J. A. McCammon, J. Chem. Phys. 95, 1175 (1991).
30. R. W. Zawanzig, J. Chem. Phys. 22, 1420 (1954); D. L. Beveridge and F. M. DiCapua, Annu. Rev. Biophys. Biophys. Chem. 18, 431 (1989); T. P. Straatsma and J. A. McCammon, J. Chem. Phys. 95, 1175 (1991).
31. B. Widom, J. Chem. Phys. 39, 2808 (1963); J. Phys. Chem. 86, 869 (1982).
32. B. Widom, J. Chem. Phys. 39, 2808 (1963); J. Phys. Chem. 86, 869 (1982).
33. W. C. Swope and H. C. Andersen, J. Phys. Chem. 88, 6548 (1984); T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986); D. A. Pearlman and P. K. Kollman, ibid. 90, 2460 (1989); W. L. Jorgensen, J. F. Blake, and J. K. Buckner, Chem. Phys. 129, 193 (1989); S. H. Fleischman and D. A. Zichi, J. Chim. Phys. 88, 2617 (1991).
34. W. C. Swope and H. C. Andersen, J. Phys. Chem. 88, 6548 (1984); T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986); D. A. Pearlman and P. K. Kollman, ibid. 90, 2460 (1989); W. L. Jorgensen, J. F. Blake, and J. K. Buckner, Chem. Phys. 129, 193 (1989); S. H. Fleischman and D. A. Zichi, J. Chim. Phys. 88, 2617 (1991).
35. W. C. Swope and H. C. Andersen, J. Phys. Chem. 88, 6548 (1984); T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986); D. A. Pearlman and P. K. Kollman, ibid. 90, 2460 (1989); W. L. Jorgensen, J. F. Blake, and J. K. Buckner, Chem. Phys. 129, 193 (1989); S. H. Fleischman and D. A. Zichi, J. Chim. Phys. 88, 2617 (1991).
36. W. C. Swope and H. C. Andersen, J. Phys. Chem. 88, 6548 (1984); T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986); D. A. Pearlman and P. K. Kollman, ibid. 90, 2460 (1989); W. L. Jorgensen, J. F. Blake, and J. K. Buckner, Chem. Phys. 129, 193 (1989); S. H. Fleischman and D. A. Zichi, J. Chim. Phys. 88, 2617 (1991).
37. W. C. Swope and H. C. Andersen, J. Phys. Chem. 88, 6548 (1984); T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986); D. A. Pearlman and P. K. Kollman, ibid. 90, 2460 (1989); W. L. Jorgensen, J. F. Blake, and J. K. Buckner, Chem. Phys. 129, 193 (1989); S. H. Fleischman and D. A. Zichi, J. Chim. Phys. 88, 2617 (1991).
38. B. Guillot, Y. Guissani, and S. Bratos, J. Chem. Phys. 95, 3643 (1991); B. Guillot and Y. Guissani, ibid. 99, 8075 (1993).
39. B. Guillot, Y. Guissani, and S. Bratos, J. Chem. Phys. 95, 3643 (1991); B. Guillot and Y. Guissani, ibid. 99, 8075 (1993).
40. D. van Belle and S. J. Wodak, J. Am. Chem. Soc. 115, 647 (1993).
41. B. Madam and B. Lee, Biophys. Chem. 51, 279 (1994).
42. H. H. Uhlig, J. Phys. Chem. 41, 1215 (1937); D. D. Eley, Trans. Faraday Soc. 40, 183 (1944).
43. H. H. Uhlig, J. Phys. Chem. 41, 1215 (1937); D. D. Eley, Trans. Faraday Soc. 40, 183 (1944).
44. A. Ben-Naim, J. Phys. Chem. 82, 792 (1978); A. Ben-Naim and Y. Marcus, J. Chem. Phys. 89, 2366 (1984).
45. A. Ben-Naim, J. Phys. Chem. 82, 792 (1978); A. Ben-Naim and Y. Marcus, J. Chem. Phys. 89, 2366 (1984).
46. M. Lucas, J. Phys. Chem. 80, 359 (1976).
47. A. Pohorille and L. R. Pratt, J. Am. Chem. Soc. 112, 5066 (1990); L. R. Pratt and A. Pohorille, Proc. Natl. Acad. Sci. USA 89, 2295 (1992).
48. A. Pohorille and L. R. Pratt, J. Am. Chem. Soc. 112, 5066 (1990); L. R. Pratt and A. Pohorille, Proc. Natl. Acad. Sci. USA 89, 2295 (1992).
49. L. R. Pratt and A. Pohorille, in Association of European Biophysical Societies Conference Proceedings on Water-Biomolecule Interactions, edited by M. U. Palma, M. B. Palma-Vittorelli, and F. Parak (Società Italiana DiFisica, Bologna, Italy, 1993), Vol. 43, p. 261.
50. F. M. Floris, M. Selmi, A. Tani, and J. Tomasi, J. Chem. Phys. 107, 6353 (1997).
51. J. P. M. Postma, H. J. C. Berendsen, and J. R. Haak, Faraday Symp. Chem. Soc. 17, 55 (1982).
52. T. C. Beutler, D. R. Béguelin, and W. F. van Gunsteren, J. Chem. Phys. 102, 3787 (1995).
53. M. Prévost, I. T. Oliveira, J. P. Kocher, and S. J. Wodak, J. Phys. Chem. 100, 2738 (1996).
54. G. Hummer, S. Garde, A. E. Gracia, A. Pohorille, and L. Pratt, Proc. Natl. Acad. Sci. USA 93, 8951 (1996).
55. J.-P. Kocher, M. Prévost, S. Wodak, and B. Lee, Structure 4, 1517 (1996).
56. D. Ben-Amotz and D. R. Herschbach, J. Phys. Chem. 94, 1038 (1990).
57. P. R. Bevington and D. K. Robinson, Data Reduction and Error Analysis for the Physical Sciences (McGraw-Hill, New York, 1992); H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989).
58. P. R. Bevington and D. K. Robinson, Data Reduction and Error Analysis for the Physical Sciences (McGraw-Hill, New York, 1992); H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989).
59. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983).
60. H. J. C. Beresen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
61. W. L. Jorgensen, J. D. Madura, and C. L. Swenson, J. Am. Chem. Soc. 106, 6638 (1984).
62. M. Prévost, D. van Belle, G. Lippens, and S. Wodak, Mol. Phys. 71, 587 (1990).
63. L. Verlet and J.-J. Weiss, J. Phys. A 5, 939 (1972); H. C. Andersen, J. D. Weeks, and D. Chandler, Phys. Rev. A 4, 1597 (1971).
64. L. Verlet and J.-J. Weiss, J. Phys. A 5, 939 (1972); H. C. Andersen, J. D. Weeks, and D. Chandler, Phys. Rev. A 4, 1597 (1971).
65. J. P. Hansen and J. R. MacDonald, Theory of Simple Liquids (Academic, London, 1976).
66. D. Chandler, Annu. Rev. Phys. Chem. 29, 441 (1978); D. Chandler, J. D. Weeks, H. C. Handersen, Science 220, 787 (1983).
67. D. Chandler, Annu. Rev. Phys. Chem. 29, 441 (1978); D. Chandler, J. D. Weeks, H. C. Handersen, Science 220, 787 (1983).
68. M. H. Abraham and A. Nasehzadeh, J. Chem. Soc., Faraday Trans, 1 77, 321 (1981).
69. B. Lee, Biopolymers 31, 993 (1991).
70. T. Lazaridis and M. E. Paulaitis, J. Phys. Chem. 96, 3847 (1992); 98, 635 (1994).
71. T. Lazaridis and M. E. Paulaitis, J. Phys. Chem. 96, 3847 (1992); 98, 635 (1994).
72. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
73. H. Qian and J. J. Hopefield, J. Chem. Phys. 105, 9292 (1996).
74. N. Matubayasi, L. H. Reed, and R. M. Levy, J. Phys. Chem. 98, 10640 (1994); M. M. Kubo, E. Gallicchio, and R. M. Levy, J. Phys. Chem. B 101, 10527 (1997).
75. N. Matubayasi, L. H. Reed, and R. M. Levy, J. Phys. Chem. 98, 10640 (1994); M. M. Kubo, E. Gallicchio, and R. M. Levy, J. Phys. Chem. B 101, 10527 (1997).
76. Handbook of Chemistry and Physics, edited by David R. Lide, 79th ed. (CRC Press, Boca Raton, FL, 1998-99).