Quantifying the hydrophobic effect. 1. A computer simulation-molecular- thermodynamic model for the self-assembly of hydrophobic and amphiphilic solutes in aqueous solution

Journal of Physical Chemistry B

Volumn 111, Issue 5, 2007, Pages 1025-1044

  Stephenson, Brian C ^a   Goldsipe, Arthur ^a   Beers, Kenneth J ^a   Blankschtein, Daniel ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDRATION; HYDROPHOBICITY; MOLECULAR DYNAMICS; SOLUTIONS; SURFACE ACTIVE AGENTS; THERMODYNAMICS;

ATOMISTIC SIMULATION; MICELLAR SOLUBILIZATION; MOLECULAR THERMODYNAMIC; SURFACTANT MICELLIZATION;

MICELLES;

EID: 33847016481     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp065696i     Document Type: Article

References (63)

1. Elworthy, P. H.; Florence, A. T.; Macfarlane, C. B. Solubilization by Surface Active Agents; Chapman and Hall: London, 1968.
2. Dunaway, C. S.; Christian, S. D.; Scamehorn, J. F. Solubilization in Surfactant Aggregates. Surfactant Science Series 55; Marcel Dekker: New York, 1995.
3. Nagarajan, R. Curr. Opin. Colloid Interface Sci. 1996, 1, 391-401.
4. Nagarajan, R. Curr. Opin. Colloid Interface Sci. 1997, 2, 282-293.
5. Srinivasan, V. Thesis. Theoretical Modeling of Micellization and Solubilization in Ionic Surfactant Systems; Massachusetts Institute of Technology, 2003, and references cited therein.
6. Tanford, C. The Hydrophobic Effect: Formation of Micelles and Biological Membranes; John Wiley and Sons: New York, 1991.
7. Israelachvili, J. N. Intermolecular and Surface Forces, 2nd ed.; Academic Press: New York, 1991.
8. Nagarajan, R.; Ruckenstein, E. Langmuir 1991, 7, 2934-2969.
9. Shiloach, A.; Blankschtein, D. Langmuir 1998, 14, 1618-1636, and references cited therein.
10. Gunnarsson, G.; Jonsson, B.; Wennerstrom, H. J. Phys. Chem. 1980, 84, 3114-3121.
11. Jonsson, B.; Wennerstrom, H. J. Colloid Interface Sci. 1981, 80, 482-496.
12. Evans, D. F.; Mitchell, D. J.; Ninham, B. W. J. Phys. Chem. 1984, 88, 6344-6348.
13. Hayter, J. B. Langmuir 1992, 8, 2873-2876.
14. Puvvada, S.; Blankschtein, D. J. Chem. Phys. 1990, 92, 3710-3724, and references cited therein.
15. Srinivasan, V.; Blankschtein, D. Langmuir 2003, 19, 9932-9945, and references cited therein.
16. Srinivasan, V.; Blankschtein, D. Langmuir 2003, 19, 9946-9961.
17. Reif, I.; Mulqueen, M.; Blankschtein, D. Langmuir 2001, 17, 5801-5812.
18. Shiloach, A.; Blankschtein, D. Langmuir 1998, 14, 7166-7182.
19. Shiloach, A.; Blankschtein, D. Langmuir 1998, 14, 4105-4114.
20. Shiloach, A.; Blankschtein, D. Langmuir 1997, 13, 3968-3981.
21. Zoeller, N.; Lue, L.; Blankschtein, D. Langmuir 1997, 13, 5258-5275.
22. Goldsipe, A.; Blankschtein, D. Langmuir 2005, 22, 9850-9865, and references cited therein.
23. Molecular Modeling Pro, version 3.2; ChemSW, Inc.: Fairfield, CA, 2003.
24. Stephenson, B. C.; Beers, K.; Blankschtein, D. Langmuir 2006, 22, 1500-1513, and references cited therein.
25. Stephenson, B. C.; Rangel-Yagui, C. O.; Pessoa, A.; Tavares, L. C.; Beers, K.; Blankschtein, D. Langmuir 2006, 22, 1514-1525.
26. Stephenson, B. C.; Goldsipe, A.; Beers, K. J.; Blankschtein, D. J. Phys. Chem. B 2007, 111, 1045-1062.
27. Stephenson, B. C.; Beers, K. J.; Blankschtein, D. J. Phys. Chem. B2007, 111, 1063-1075.
28. Stephenson, B. C.; Mendenhall, J.; Beers, K. J.; Blankschtein, D. J. Phys. Chem. B, in preparation.
29. Ben-Shaul, A.; Szleifer, I. J. Chem. Phys. 1985, 83, 3597-3611.
30. Szleifer, I.; Ben-Shaul, A.; Gelbart, W. M. J. Chem. Phys. 1985, 83, 3612-3620.
31. Szleifer, I.; Ben-Shaul, A.; Gelbart, W. M. J. Chem. Phys. 1987, 86, 7094-7109.
32. Srinivasan, V.; Blankschtein, D. Langmuir 2005, 21, 1647-1660.
33. Puvvada, S.; Blankschtein, D. J. Phys. Chem. 1992, 96, 5579-5592.
34. Maibaum, L.; Dinner, A. R.; Chandler, D. J. Phys. Chem. B 2004, 108, 6778-6781.
35. Smith, R.; Tanford, C. Proc. Natl. Acad. Sci. 1973, 70, 289-293.
36. Carale, T. R.; Pham, Q. T.; Blankschtein, D. Langmuir 1994, 10, 109-121.
37. Gibbs, J. W. The Scientific Papers of J.W. Gibbs; Dover: New York, 1961; Vol. 1.
38. Koenig, F. O. J. Chem. Phys. 1950, 18, 449.
39. Buff, F. P. J. Chem. Phys. 1951, 19, 1591.
40. Tolman, R. C. J. Chem. Phys. 1948, 16, 758.
41. Aveyard, R.; Briscoe, B. J.; Chapman, J. J. Chem. Soc., Faraday Trans. 1 1972, 68, 10.
42. Lum, K.; Chandler, D.; Weeks, J. D. J. Phys. Chem. B 1999, 103, 4570-4577.
43. Chandler, D. Nature 2005, 437, 640-647.
44. Reynolds, J. A.; Gilbert, D. B.; Tanford, C. Proc. Natl. Acad. Sci. 1974, 71, 2925-2927.
45. Hermann, R. B. J. Phys. Chem. 1972, 76, 2754-2759.
46. Pool, R.; Bolhuis, P. G. J. Phys. Chem. B 2005, 109, 6650-6657.
47. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
48. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271.
49. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092.
50. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8593.
51. Bader, J. S.; Chandler, D. J. Phys. Chem. 1992, 96, 6423-6427.
52. Shirts, M. R.; Pitera, J. W.; Swope, W. C.; Pande, V. S. J. Chem. Phys. 2003, 119, 5740-5761.
53. Shirts, M. R.; Pande, V. S. J. Chem. Phys. 2005, 122, 134508.
54. Shirts, M. R. Thesis. Calculating Precise and Accurate Free Energies in Biomolecular Systems; Stanford University, 2005, and references cited therein.
55. van der Spoel, D.; Lindahl, E.; Hess, B.; van Buuren, A. R.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Feenstra, K. A.; van Drunen, R.; Berendsen, H. J. C. Gromacs User Manual version 3.2; www.gromacs.org:2004.
56. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1997, 23, 327-341.
57. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Comput. Phys. Commun. 1995, 91, 43-56.
58. Lindahl, E.; Hess, B.; van der Spoel, D. J. Mol. Model. 2001, 7, 306-317.
59. Jedlovszky, P. J. Chem. Phys. 2003, 119, 1731-1740.
60. Flyvbjerg, H.; Petersen, H. G. J. Chem. Phys. 1989, 91, 461-466.
61. Hess, B. Thesis. Stochastic Concepts in Molecular Simulation; Rijksuniversiteit Groningen, 1999.
62. Hess, B. J. Chem. Phys. 2002, 116, 209-217.
63. Pearlman, D. A.; Kollman, P. A. J. Chem. Phys. 1989, 91, 7831-7839.