Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: A detailed structural and energetical analysis based on molecular dynamics simulations

Journal of Chemical Physics

Volumn 120, Issue 22, 2004, Pages 10605-10617

  Paschek, Dietmar ^a  

^a TU DORTMUND UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; ENTHALPY; FREE ENERGY; HYDRATION; HYDROPHOBICITY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; SOLVENTS; SPECIFIC HEAT;

CHEMICAL POTENTIAL; HYDROPHOBIC HYDRATION; HYDROPHOBIC SOLUTES; SOLVATION;

XENON;

EID: 2942655388     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1737294     Document Type: Article

References (77)

1. C. Tanford, The Hydrophobic Effect: Formation of Micelles and Biological Membranes (Wiley, New York, 1980). 2nd ed.
2. A. Ben-Naim, Hydrophobic Interactions (Plenum, New York, 1980).
3. N. T. Southall, K. A. Dill, and A. D. J. Haymet, J. Phys. Chem. B 106, 521 (2002).
4. N. Muller, Acc. Chem. Res. 23, 23 (1990).
5. B. Lee and G. Graziano, J. Am. Chem. Soc. 118, 5165 (1995).
6. S. Moelbert and P. De Los Rios, J. Chem. Phys. 119, 7988 (2003).
7. S. Moelbert and P. De Los Rios, Macromolecules 36, 5845 (2003).
8. D. E. Smith, L. Zhang, and A. D. J. Haymet, J. Am. Chem. Soc. 114, 5875 (1992).
9. D. E. Smith and A. D. J. Haymet, J. Chem. Phys. 98, 6445 (1993).
10. A. Geiger, A. Rahman, and F. H. Stillinger, J. Chem. Phys. 70, 263 (1979).
11. D. A. Zichi and P. J. Rossky, J. Chem. Phys. 83, 797 (1985).
12. D. A. Pearlman, J. Chem. Phys. 98, 8946 (1993).
13. D. van Belle and S. J. Wodak, J. Am. Chem. Soc. 115, 647 (1993).
14. L. X. Dang, J. Chem. Phys. 100, 9032 (1994).
15. J. Forsman and B. Jönsson, J. Chem. Phys. 101, 5116 (1994).
16. S. Lüdemann, H. Schreiber, R. Abseher, and O. Steinhauser, J. Chem. Phys. 104, 286 (1996).
17. N. T. Skipper, C. H. Bridgeman, A. D. Buckingham, and R. L. Mancera, Faraday Discuss. 103, 141 (1996).
18. W. S. Young and C. L. Brooks, III, J. Chem. Phys. 106, 9265 (1997).
19. G. Hummer, S. Garde, A. E. García, A. Pohorille, and L. R. Pratt, Proc. Natl. Acad. Sci. U.S.A. 93, 8951 (1996).
20. S. Lüdemann, R. Abseher, H. Schreiber, and O. Steinhauser, J. Am. Chem. Soc. 119, 4206 (1997).
21. S. W. Rick and B. J. Berne, J. Phys. Chem. B 101, 10488 (1997).
22. G. Hummer. J. Chem. Phys. 114, 7330 (2001).
23. S. Shimizu and H. S. Chan, J. Chem. Phys. 113, 4683 (2000).
24. S. W. Rick, J. Phys. Chem. B 104, 6884 (2000).
25. S. Shimizu and H. S. Chan, J. Am. Chem. Soc. 123, 2083 (2001).
26. S. Shimizu and H. S. Chan, Proteins: Struct., Funct., Genet. 49, 560 (2002).
27. T. Ghosh, A. E. García, and S. Garde, J. Am. Chem. Soc. 123, 10997 (2001).
28. T. Ghosh, A. E. García, and S. Garde, J. Chem. Phys. 116, 2480 (2002).
29. T. Ghosh, A. E. García, and S. Garde, J. Phys. Chem. B 107, 612 (2003).
30. S. W. Rick, J. Phys. Chem. B 107, 9853 (2003).
31. B. Lee and F. M. Richards, J. Mol. Biol. 55, 379 (1971).
32. G. I. Makhatadze and P. L. Privalov, Adv. Protein Chem. 47, 307 (1995).
33. L. R. Pratt, Annu. Rev. Phys. Chem. 53, 409 (2003).
34. B. Widom, P. Bhimalapuram, and K. Koga, Phys. Chem. Chem. Phys. 5, 3085 (2003).
35. D. E. Smith and A. D. J. Haymet, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz, R. Larter, and T. R. Cundari (Wiley-VCH, New York, 2003), Vol. 19, Chap. 2, pp. 44-77.
36. D. Paschek, J. Chem. Phys. 120, 6674 (2004).
37. S. Nosé, Mol. Phys. 52, 255 (1984).
38. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
39. M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).
40. S. Nosé and M. L. Klein, Mol. Phys. 50, 1055 (1983).
41. U. Essmann, L. Perera, M. L. Berkowitz, T. A. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).
42. S. Miyamoto and P. A. Kollman, J. Comput. Chem. 13, 952 (1992).
43. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. [Electronic Publication] 7, 306 (2001).
44. D. van der Spoel, A. R. van Buuren, E. Apol, et al., Gromacs User Manual Version 3.1, Nijenborgh 4, 9747 AG Groningen, The Netherlands. Internet: http://www.gromacs.org (2001).
45. H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989).
46. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
47. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
48. B. Guillot and Y. Guissani, J. Chem. Phys. 99, 8075 (1993).
49. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
50. B. Widom, J. Chem. Phys. 39, 2808 (1963).
51. D. Frenkel and B. Smit, Understanding Molecular Simulation - From Algorithms to Applications (Academic, San Diego, 2002), 2nd ed.
52. G. L. Deitrick, L. E. Scriven, and H. T. Davis, J. Chem. Phys. 90, 2370 (1989).
53. G. L. Deitrick, L. E. Scriven, and H. Davis, Mol. Simul. 8, 239 (1992).
54. M. Neumann, Mol. Phys. 50, 841 (1983).
55. J. E. Roberts and J. Schnitker, J. Chem. Phys. 101, 5024 (1994).
56. J. E. Roberts and J. Schnitker, J. Phys. Chem. 99, 1322 (1995).
57. S. R. Durell and A. Wallqvist, Biophys. J. 71, 1695 (1996).
58. S. Boresch and O. Steinhauser, J. Chem. Phys. 115, 10793 (2001).
59. R. Fernandez-Prini and R. Crovetto, J. Phys. Chem. Ref. Data 18, 1231 (1998).
60. L. A. Baez and P. Clancy, J. Phys. Chem. 101, 9837 (1994).
61. K. A. T. Silverstein, A. D. J. Haymet, and K. A. Dill, J. Am. Chem. Soc. 122, 8037 (2000).
62. H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti, J. Chem. Phys. 116, 2907 (2002).
63. G. Graziano, J. Chem. Phys. 119, 10448 (2003).
64. H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti, J. Chem. Phys. 119, 10450 (2003).
65. A. Luzar and D. Chandler, Nature (London) 379, 55 (1996).
66. A. Geiger, P. Mausbach, and J. Schnitker, in Water and Aqueous Solutions, edited by G. W. Neilson and J. E. Enderby (Adam Hilger, Bristol, 1986), pp. 15-30.
67. F. Sciortino, A. Geiger, and H. E. Stanley, Nature (London) 354, 218 (1991).
68. F. Sciortino, A. Geiger, and H. E. Stanley, J. Chem. Phys. 96, 3857 (1992).
69. P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Nature (London) 360, 324 (1992).
70. P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Phys. Rev. E 48, 3799 (1993).
71. W. Wagner and A. Pruß, J. Phys. Chem. Ref. Data 31, 387 (2002).
72. H. A. Patel, E. B. Naumann, and S. Garde, J. Chem. Phys. 119, 9199 (2003).
73. T. M. Truskett, P. G. Debenedetti, and S. Torquato, J. Chem. Phys. 114, 2401 (2001).
74. F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999).
75. S. Garde, G. Hummer, A. E. García, M. E. Paulaitis, and L. R. Pratt, Phys. Rev. Lett. 77, 4966 (1996).
76. S. Garde, A. E. GarcíBiophysa, L. R. Pratt, and G. Hummer, Biophys. Chem. 78, 21 (1999).
77. G. Hummer, D. Garde, A. E. García, and L. R. Pratt, Chem. Phys. 258, 349 (2000).