Entropy and enthalpy convergence of hydrophobic solvation beyond the hard-sphere limit

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Sedlmeier, Felix ^a   Horinek, Dominik ^b   Netz, Roland R ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVITY; CONVERGENCE TEMPERATURE; DATA COLLECTION; DISPERSE INTERACTIONS; EXPLICIT WATER; EXTENSIVE SIMULATIONS; HARD-SPHERE; HOMOLOGOUS SERIES; HYDROPHOBIC EFFECT; HYDROPHOBIC SOLUTES; HYDROPHOBIC SOLVATION; MULTIPLE-GROUP; PROTEIN STABILITY; SOLVATION ENTROPY; SOLVATION PROPERTIES; WATER INTERACTIONS; WATER POTENTIAL;

DENATURATION; ENTHALPY; ENTROPY; FORESTRY; HYDROPHOBICITY; SOLVATION; SPHERES; TEMPERATURE;

PROTEINS;

PROTEIN; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMISTRY; COMPUTER SIMULATION; ENTROPY; PROTEIN DENATURATION; THERMODYNAMICS;

COMPUTER SIMULATION; ENTROPY; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MODELS, CHEMICAL; PROTEIN DENATURATION; PROTEINS; SOLVENTS; THERMODYNAMICS; WATER;

EID: 79951524854     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3530585     Document Type: Article

References (66)

1. J. Buchner and T. Kiefhaber, Protein Folding Handbook, 1st ed. (Wiley-VCH, Weinheim, 2005).
2. C. Anfinsen, Science 181, 223 (1973). 10.1126/science.181.4096.223
3. W. Kauzmann, Nature 325, 763 (1987). 10.1038/325763a0
4. K. A. Dill, Biochemistry 29, 7133 (1990). 10.1021/bi00483a001 (Pubitemid 20230041)
5. W. Kauzmann, Adv. Protein Chem. 14, 1 (1959). 10.1016/S0065-3233(08) 60608-7
6. P. L. Privalov and S. J. Gill, Adv. Protein Chem. 39, 191 (1988). 10.1016/S0065-3233(08)60377-0
7. K. P. Murphy, P. L. Privalov, and S. J. Gill, Science 247, 559 (1990). 10.1126/science.2300815
8. P. L. Privalov and N. N. Khechinashvili, J. Mol. Biol. 86, 665 (1974). 10.1016/0022-2836(74)90188-0
9. P. L. Privalov, Adv. Protein Chem. 33, 167 (1979). 10.1016/S0065-3233(08) 60460-X
10. R. L. Baldwin, Proc. Natl. Acad. Sci. U.S.A. 83, 8069 (1986). 10.1073/pnas.83.21.8069 (Pubitemid 17182445)
11. S. J. Gill, N. Nichols, and I. Wads, J. Chem. Thermodyn. 8, 445 (1976). 10.1016/0021-9614(76)90065-3
12. E. Wilhelm, R. Battino, and R. Wilcock, Chem. Rev. 77, 219 (1977). 10.1021/cr60306a003
13. S. Dec and S. J. Gill, J. Solution Chem. 13, 27 (1984). 10.1007/BF00648589
14. H. Naghibi, S. Dec, and S. J. Gill, J. Phys. Chem. 90, 4621 (1986). 10.1021/j100410a030
15. H. Naghibi, S. Dec, and S. J. Gill, J. Phys. Chem. 91, 245 (1987. 10.1021/j100285a052
16. H. Naghibi, D. Ownby, and S. J. Gill, J. Chem. Eng. Data 32, 422 (1987). 10.1021/je00050a010
17. S. Dec and S. J. Gill, J. Solution Chem. 14, 417 (1985). 10.1007/BF00643945
18. G. Olofson, A. Oshodj, E. Qvarnstrm, and I. Wads, J. Chem. Thermodyn. 16, 1041 (1984). 10.1016/0021-9614(84)90132-0
19. K. P. Murphy and S. J. Gill, Thermochim. Acta 172, 11 (1990). 10.1016/0040-6031(90)80555-D
20. K. P. Murphy and S. J. Gill, J. Chem. Thermodyn. 21, 903 (1989). 10.1016/0021-9614(89)90149-3
21. K. P. Murphy, Biophys. Chem. 51, 311 (1994). 10.1016/0301-4622(94)00052-2 (Pubitemid 24244008)
22. B. Lee, Proc. Natl. Acad. Sci. U.S.A. 88, 5154 (1991). 10.1073/pnas.88.12.5154
23. K. P. Murphy and S. J. Gill, J. Mol. Biol. 222, 699 (1991). 10.1016/0022-2836(91)90506-2
24. A. Yang, K. A. Sharp, and B. Honig, J. Mol. Biol. 227, 889 (1992). 10.1016/0022-2836(92)90229-D
25. L. Fu and E. Freire, Proc. Natl. Acad. Sci. U.S.A. 89, 9335 (1992). 10.1073/pnas.89.19.9335
26. B. Guillot and Y. Guissani, J. Chem. Phys. 99, 8075 (1993). 10.1063/1.465634
27. S. Garde, G. Hummer, A. E. Garcia, M. E. Paulaitis, and L. R. Pratt, Phys. Rev. Lett. 77, 4966 (1996). 10.1103/PhysRevLett.77.4966
28. G. Hummer, S. Garde, A. E. Garcia, M. E. Paulaitis, and L. R. Pratt, J. Phys. Chem. B 102, 10469 (1998). 10.1021/jp982873
29. S. Garde, A. E. Garcia, L. R. Pratt, and G. Hummer, Biophys. Chem. 78, 21 (1999). 10.1016/S0301-4622(99)00018-6 (Pubitemid 29206655)
30. D. M. Huang and D. Chandler, Proc. Natl. Acad. Sci. U.S.A. 97, 8324 (2000). 10.1073/pnas.120176397 (Pubitemid 30639671)
31. G. Hummer, S. Garde, A. E. Garcia, and L. R. Pratt, Chem. Phys. 258, 349 (2000). 10.1016/S0301-0104(00)00115-4
32. S. Garde and H. S. Ashbaugh, J. Chem. Phys. 115, 977 (2001). 10.1063/1.1379576 (Pubitemid 32680637)
33. H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti, J. Chem. Phys. 116, 2907 (2002). 10.1063/1.1436479 (Pubitemid 34198145)
34. D. M. Huang and D. Chandler, J. Phys. Chem. B 106, 2047 (2002). 10.1021/jp013289v (Pubitemid 35276029)
35. G. Graziano and B. Lee, Biophys. Chem. 105, 241 (2003). 10.1016/S0301-4622(03)00073-5 (Pubitemid 37123064)
36. B. Widom, P. Bhimalapuram, and K. Koga, Phys. Chem. Chem. Phys. 5, 3085 (2003). 10.1039/b304038k
37. D. Paschek, J. Chem. Phys. 120, 6674 (2004). 10.1063/1.1652015
38. G. Graziano, J. Phys. Chem. B 109, 12160 (2005). 10.1021/jp051460n
39. H. S. Ashbaugh and L. R. Pratt, Rev. Mod. Phys. 78, 159 (2006). 10.1103/RevModPhys.78.159 (Pubitemid 43277183)
40. H. S. Ashbaugh, N. J. Collett, H. W. Hatch, and J. A. Staton, J. Chem. Phys. 132, 124504 (2010). 10.1063/1.3366718
41. A. D. Robertson and K. P. Murphy, Chem. Rev. 97, 1251 (1997). 10.1021/cr960383c
42. D. M. Huang, P. L. Geissler, and D. Chandler, J. Phys. Chem. B 105, 6704 (2001). 10.1021/jp0104029 (Pubitemid 35339041)
43. W. Becktel and J. A. Schellman, Biopolymers 26, 1859 (1987). 10.1002/bip.360261104
44. J. Sturtevant, Proc. Natl. Acad. Sci. U.S.A. 74, 2236 (1977). 10.1073/pnas.74.6.2236
45. K. P. Murphy, V. Bhakuni, D. Xie, and E. Freire, J. Mol. Biol. 227, 293 (1992). 10.1016/0022-2836(92)90699-K
46. C. Chothia, J. Mol. Biol. 105, 1 (1976). 10.1016/0022-2836(76)90191-1
47. S. J. Gill and I. Wads, Proc. Natl. Acad. Sci. U.S.A. 73, 2955 (1976). 10.1073/pnas.73.9.2955
48. C. Y. Hu, H. Kokubo, G. C. Lynch, D. W. Bolen, and B. M. Pettitt, Protein Sci. 19, 1011 (2010).
49. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
50. H. J. C. Berendsen, J. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces: Proceedings of the 14th Jerusalem Symposium on Quantum Chemistry and Biochemistry, edited by, B. Pullman, (Reidel, Dordrecht, The Netherlands, 1981), p. 331.
51. M. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
52. J. R. Errington and A. Z. Panagiotopoulos, J. Phys. Chem. B 102, 7470 (1998). 10.1021/jp982068v
53. B. Widom, J. Chem. Phys. 39, 2808 (1963). 10.1063/1.1734110
54. P. Sindzingre, G. Ciccotti, C. Massobrio, and D. Frenkel, Chem. Phys. Lett. 136, 35 (1987). 10.1016/0009-2614(87)87294-9
55. K. A. Motakabbir and M. L. Berkowitz, J. Phys. Chem. 94, 8359 (1990). 10.1021/j100384a067
56. B. Hess, C. Kutzner, D. Van Der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
57. D. Van Der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Comput. Chem. 26, 1701 (2005). 10.1002/jcc.20291 (Pubitemid 43076182)
58. H. J. C. Berendsen, J. Postma, W. F. van Gunsteren, A. Dinola, and J. Haak, J. Chem. Phys. 81, 3684 (1984). 10.1063/1.448118
59. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. Pedersen, J. Chem. Phys. 103, 8577 (1995). 10.1063/1.470117
60. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993). 10.1063/1.464397
61. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids., 1st ed. (Oxford University Press, Oxford, 1987).
62. G. S. Kell, J. Chem. Eng. Data 20, 97 (1975). 10.1021/je60064a005
63. E. Lemmon, M. McLinden, and D. Friend, Thermophysical Properties of Fluid System, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD); see http://webbook.nist.gov, 2010.
64. G. Hummer, S. Garde, A. E. Garcia, A. Pohorille, and L. R. Pratt, Proc. Natl. Acad. Sci. U.S.A. 93, 8951 (1996). 10.1073/pnas.93.17.8951 (Pubitemid 26281998)
65. A. J. Patel, P. Varilly, and D. Chandler, J. Phys. Chem. B 114, 1632 (2010). 10.1021/jp909048f
66. J. de Pablo, J. Prausnitz, H. Strauch, and P. Cummings, J. Chem. Phys. 93, 7355 (1990). 10.1063/1.459409