Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results

Journal of Chemical Physics

Volumn 107, Issue 16, 1997, Pages 6353-6365

  Floris, F M ^a   Selmi, M ^b   Tani, A ^a   Tomasi, J ^a  

^a UNIVERSITY OF PISA   (Italy)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001553623     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474296     Document Type: Article

References (53)

1. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
2. R. Bonaccorsi, C. Ghio, and J. Tomasi, in Current Aspects of Quantum Chemistry 1981, edited by R. Carbó (Elsevier, Amsterdam, 1982).
3. J. Langlet, P. Claverie, J. Caillet, and A. Pullman, J. Phys, Chem. 92, 1617 (1988).
4. R. Bonaccorsi, F. M. Floris, and J. Tomasi, J. Mol. Liquid 47, 25 (1990).
5. A. Ben-Nairn, J. Phys. Chem. 82, 792 (1978).
6. C. J. Cramer and D. G. Truhlar, Reviews in Computational Chemistry 6, edited by D. B. Boyd and K. B. Lipkowitz (VCH, New York, 1995); V. Barone, M. Cossi, and J. Tomasi (unpublished).
7. C. J. Cramer and D. G. Truhlar, Reviews in Computational Chemistry 6, edited by D. B. Boyd and K. B. Lipkowitz (VCH, New York, 1995); V. Barone, M. Cossi, and J. Tomasi (unpublished).
8. C. Amovilli and B. Mennucci, J. Phys. Chem. B 101, 1051 (1997).
9. F. Floris and J. Tomasi, J. Comp. Chem. 10, 616 (1989); F. Floris, J. Tomasi, and J. L. Pascual Ahuir, ibid. 12, 784 (1991); F. M. Floris, A. Tani, and J. Tomasi, Chem. Phys. 169, 11 (1993).
10. F. Floris and J. Tomasi, J. Comp. Chem. 10, 616 (1989); F. Floris, J. Tomasi, and J. L. Pascual Ahuir, ibid. 12, 784 (1991); F. M. Floris, A. Tani, and J. Tomasi, Chem. Phys. 169, 11 (1993).
11. F. Floris and J. Tomasi, J. Comp. Chem. 10, 616 (1989); F. Floris, J. Tomasi, and J. L. Pascual Ahuir, ibid. 12, 784 (1991); F. M. Floris, A. Tani, and J. Tomasi, Chem. Phys. 169, 11 (1993).
12. J. P. M. Postma, H. J. Berendsen, and J. R. Haak, Faraday Symp. Chem. Soc. 17, 55 (1982).
13. T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986).
14. A. Pohorille and L. R. Pratt, J. Am. Chem. Soc. 112, 5066 (1990).
15. (a) L. R. Pratt and A. Pohorille, Proc. Natl. Acad. Sci. USA 89, 2995 (1992);
16. (b) L. R. Pratt and A. Pohorille, in Procedings of EBSA 1992 International Workshop on Water-Biomolecular Interactions, edited by M. U. Palma, M. B. Palma-Vittorelli, and F. Parak (Societá Italiana di Fisica, Bologna, 1993) p. 261.
17. B. Lee, Biophys. Chem. 51, 271 (1994).
18. B. Madan and B. Lee, Biophys. Chem. 51, 279 (1994).
19. T. C. Beutler, D. R. Béguelin, and W. F. van Gunsteren, J. Chem. Phys. 102, 3787 (1995).
20. M. Prévost, I. T. Oliveira, J. P. Kocher, and S. J. Wodak, J. Phys. Chem. 100, 2738 (1996).
21. H. Reiss, H. L. Frisch, and J. L. Lebowitz, J. Chem. Phys. 31, 369 (1959).
22. H. Reiss, H. L. Frisch, E. Helfand, and J. L. Lebowitz, J. Chem. Phys. 32, 119 (1960).
23. B. J. Berne, Proc. Natl. Acad. Sci. USA 93, 8800 (1996).
24. I. Tuñon, E. Silla, and J. L. Pascual-Ahuir, Chem. Phys. Lett. 203, 289 (1993).
25. C. Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984).
26. R. A. Pierotti, Chem. Rev. 76, 717 (1976).
27. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954).
28. D. A. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976).
29. P. Claverie, in Intermolecular Interactions: from Diatomics to Biomolecules, edited by B. Pullmann (Wiley, Chichester, 1978).
30. R. C. Tolman, J. Chem. Phys. 17, 333 (1949).
31. M. J. P. Nijmeijer, C. Bruin, A. B. van Woerkom, and A. F. Bakker, J. Chem. Phys. 96, 565 (1992).
32. J. S. Rowlinson, J. Phys. Condens. Matter 6, A1 (1994).
33. M. Iwamatsu, J. Phys. Condens. Matter 6, L173 (1994).
34. M. Baus and R. Lovett, J. Chem. Phys. 103, 377 (1995).
35. O. Sinanoǧlu, J. Chem. Phys. 75, 463 (1981).
36. J. P. Hansen and I. R. McDonald, in Theory of Simple Liquids (Academic London, 1986).
37. D. E. Smith and D. J. Haymet, J. Chem. Phys. 98, 6445 (1993).
38. W. L. Jorgensen, Biochemical and Organic Simulation System (BOSS), version 3.5, 1994.
39. W. L. Jorgensen and C. Ravimohan, J. Chem. Phys. 83, 3050 (1985).
40. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
41. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullmann (Reidel, Dordrecht, 1981), pp. 331-342.
42. Y. Zhang, E. Scott, B. R. Brooks, and R. W. Pastor, J. Chem. Phys. 103, 10252 (1995).
43. M. H. Abraham and A. Nasehzadeh, J. Chem. Soc. Faraday Trans. I 77, 321 (1981).
44. F. H. Stillinger, J. Solution Chem. 2, 141 (1973).
45. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 102, 4574 (1995).
46. H. J. C. Berendsen, J. R. Grigera, and T. P. Sraatsma, J. Phys. Chem. 91, 6269 (1987).
47. M. Irisa, K. Nagayama, and F. Hirata, Chem. Phys. Lett. 207, 430 (1993).
48. M. Selmi, P. G. De Benedetti, and J. Tomasi, Chem. Phys. Lett, (to be published).
49. G. Hummer, S. Garde, A. E. Garcia, A. Pohorille, and L. R. Pratt, Proc. Natl. Acad. Sci. USA 93, 8951 (1996).
50. A. Ben-Naim and H. L. Friedman, J. Phys. Chem. 71, 48 (1967).
51. S. Garde, G. Hummer, A. E. García, M. E. Paulaitis, and L. R. Pratt, Phys. Rev. Lett. 77, 4966 (1996).
52. J. Forsman and B. Jonsson, J. Chem. Phys. 101, 5116 (1994).
53. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974).