Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic

Proceedings of the National Academy of Sciences of the United States of America

Volumn 110, Issue 51, 2013, Pages 20557-20562

  Chaudhari, Mangesh I ^a   Holleran, Sinead A ^a   Ashbaugh, Henry S ^a   Pratt, Lawrence R ^a  

^a Tulane University   (United States)

Author keywords

Pratt Chandler theory; Protein folding; Self assembly

Indexed keywords

WATER;

ARTICLE; HIGH TEMPERATURE; HYDROPHOBICITY; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTEIN FOLDING; SOLUTE;

EID: 84890833913     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1312458110     Document Type: Article

References (57)

1. Pohorille A, Pratt LR (2012) Is water the universal solvent for life Orig Life Evol Biosph 42(5):405-409.
2. Kauzmann W (1987) Thermodynamics of unfolding. Nature 325(6107):763-764.
3. Tucker EE, Christian SD (1979) A prototype hydrophobic interaction. The dimerization of benzene in water. J Phys Chem 83(3):426-427.
4. Bernal PJ, Christian SD, Tucker EE (1986) Vapor-Pressure studies of hydrophobic association-Thermodynamics of fluorobenzene in dilute aqueous-Solution. J Solution Chem 15(11):947-956.
5. Rossky PJ, Friedman HL (1980) Benzene-Benzene interaction in aqueous solution. J Phys Chem 84(6):587-589.
6. Watanabe K, Andersen HC (1986) Molecular-Dynamics study of the hydrophobic interaction in an aqueous-Solution of krypton. J Phys Chem 90(5):795-802.
7. Pratt LR, Chandler D (1977) Theory of the hydrophobic effect. J Chem Phys 67(8): 3683-3704.
8. Chan DYC, Mitchell DJ, Ninham BW, Pailthorpe BA (1979) Solvent structure and hydrophobic solutions. Recent Advances, Water: A Comprehensive Treatise, ed. Franks F (Plenum, New York), Vol 6, pp 239-278.
9. Pratt LR, Chandler D (1980) Hydrophobic interactions in osmotic 2nd virial-Coefficients for methanol in water. J Solution Chem 9(1):1-17.
10. Pratt LR, Chandler D (1980) Hydrophobic solvation of nonspherical solutes. J Chem Phys 73(7):3430-3433.
11. Pratt LR, Chandler D (1980) Effects of solute-Solvent attractive forces on hydrophobic correlations. J Chem Phys 73(7):3434-3441.
12. Pratt LR (1985) Theory of hydrophobic effects. Annu Rev Phys Chem 36:433-449.
13. Baldwin RL (2013) The new view of hydrophobic free energy. FEBS Lett 587(8): 1062-1066.
14. Baldwin RL (2013) Properties of hydrophobic free energy found by gas-Liquid transfer. Proc Natl Acad Sci USA 110(5):1670-1673.
15. Mancera RL, Buckingham AD, Skipper NT (1997) The aggregation of methane in aqueous solution. J Chem Soc Faraday Trans 93(13):2263-2267.
16. Asthagiri D, Merchant S, Pratt LR (2008) Role of attractive methane-Water interactions in the potential of mean force between methane molecules in water. J Chem Phys 128(24):244512.
17. Koga K (2013) Osmotic second virial coefficient of methane in water. J Phys Chem B 117(41):12619-12624.
18. Tani A (1984) Solute-Solute potential of mean force for non-Polar molecules in water. Mol Phys 51(1):161-173.
19. Ashbaugh HS, Pratt LR (2006) Colloquium: Scaled particle theory and the length scales of hydrophobicity. Rev Mod Phys 78(1):159-178.
20. Pratt LR (2002) Molecular theory of hydrophobic effects: She is too mean to have her name repeated. Annu Rev Phys Chem 53:409-436.
21. Lazaridis T, Paulaitis ME (1994) Simulation studies of the hydration entropy of simple, hydrophobic solutes. J Phys Chem 98(2):635-642.
22. Ashbaugh HS, Paulaitis ME (1996) Entropy of hydrophobic hydration: Extension to hydrophobic chains. J Phys Chem 100(5):1900-1913.
23. Pohorille A, Pratt LR (1990) Cavities in molecular liquids and the theory of hydrophobic solubilities. J Am Chem Soc 112(13):5066-5074.
24. Pratt LR, Pohorille A (1992) Theory of hydrophobicity: Transient cavities in molecular liquids. Proc Natl Acad Sci USA 89(7):2995-2999.
25. Hummer G, Garde S, García AE, Pohorille A, Pratt LR (1996) An information theory model of hydrophobic interactions. Proc Natl Acad Sci USA 93(17): 8951-8955.
26. Hummer G, Garde S, García AE, Paulaitis ME, Pratt LR (1998) The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins. Proc Natl Acad Sci USA 95(4):1552-1555.
27. Ashbaugh HS, Pratt LR (2007) Contrasting nonaqueous against aqueous solvation on the basis of scaled-Particle theory. J Phys Chem B 111(31):9330-9336.
28. Gomez MA, Pratt LR, Hummer G, Garde S (1999) Molecular realism in default models for information theories of hydrophobic effects. J Phys Chem B 103(18): 3520-3523.
29. Pratt LR, Garde S, Hummer G (1999) Theories of hydrophobic effects and the description of free volume in complex liquids. New Approaches to Problems in Liquid State Theory. NATO Science Series, eds Cacamo C, Hansen JP, Stell G (Springer, The Netherlands), Vol 529, pp 407-420.
30. Hummer G, Garde S, García AE, Paulaitis ME, Pratt LR (1998) Hydrophobic effects on a molecular scale. J Phys Chem B 102(51):10469-10482.
31. Beck TL, Paulaitis ME, Pratt LR (2006) The Potential Distribution Theorem and Models of Molecular Solutions (Cambridge University Press, Cambridge, UK).
32. Rogers DM, Jiao D, Pratt LR, Rempe SB (2012) Structural models and molecular thermodynamics of hydration of ions and small molecules. Annu Rep Comput Chem 8:71-128.
33. Hoover WG, Poirier JC (1962) Determination of virial coefficients from the potential of mean force. J Chem Phys 37(5):1041-1042.
34. Meeron E, Siegert AJF (1968) Statistical mechanics of hard-Particle systems. J Chem Phys 48(7):3139-3155.
35. Devore JA, Mayer JE (1979) Statistical mechanics of rigid particles: A general zeroseparation theorem. J Chem Phys 70(4):1821-1823.
36. Smith DE, Zhang L, Haymet ADJ (1992) Entropy of association of methane in water: A new molecular dynamics computer simulation. J Am Chem Soc 114(14): 5875-5876.
37. Smith DE, Haymet ADJ (1993) Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations. J Chem Phys 98(8):6445-6454.
38. Skipper NT (1993) Computer simulation of methane-Water solutions. Evidence for a temperature-Dependent hydrophobic attraction. Chem Phys Lett 207(4-6): 424-429.
39. Lüdemann S, Schreiber H, Abseher R, Steinhauser O (1996) The influence of temperature on pairwise hydrophobic interactions of methane-Like particles: A molecular dynamics study of free energy. J Chem Phys 104(1):286-295.
40. Lüdemann S, Abseher R, Schreiber H, Steinhauser O (1997) The temperaturedependence of hydrophobic association in water. Pair versus bulk hydrophobic interactions. J Am Chem Soc 119(18):4206-4213.
41. Smith DE, Haymet ADJ (2003) Computing hydrophobicity. Rev Comput Chem 19: 43-77.
42. Paschek D (2004) Temperature dependence of the hydrophobic hydration and interaction of simple solutes: An examination of five popular water models. J Chem Phys 120(14):6674-6690.
43. Paschek D (2004) Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: A detailed structural and energetical analysis based on molecular dynamics simulations. J Chem Phys 120(22):10605-10617.
44. Sobolewski E, et al. (2009) Towards temperature-Dependent coarse-Grained potentials of side-Chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures. Protein Eng Des Sel 22(9):547-552.
45. Pangali C, Rao M, Berne BJ (1979) A Monte Carlo simulation of the hydrophobic interaction. J Chem Phys 71(5):2975-2981.
46. Pangali C, Rao M, Berne BJ (1979) Hydrophobic hydration around a pair of apolar species in water. J Chem Phys 71(7):2982-2990.
47. Young WS, Brooks CL (1997) A reexamination of the hydrophobic effect: Exploring the role of the solvent model in computing the methane-Methane potential of mean force. J Chem Phys 106(22):9265-9269.
48. Chaudhari MI, Pratt LR (2012) Microstructures of capped ethylene oxide oligomers in water and n-Hexane. Oil Spill Remediation: Colloid Chemistry-Based Principles and Solutions, eds Somasundaran P, Farinato R, Patra P, Papadopoulos KD (John Wiley, New York).
49. Weeks JD (2002) Connecting local structure to interface formation: A molecular scale van der Waals theory of nonuniform liquids. Annu Rev Phys Chem 53:533-562.
50. Rodgers JM, Weeks JD (2008) Local molecular field theory for the treatment of electrostatics. J Phys Condens Matter 20(49):494206.
51. Stillinger FH (1980) Water revisited. Science 209(4455):451-457.
52. Garde S, Hummer G, García AE, Paulaitis ME, Pratt LR (1996) Origin of entropy convergence in hydrophobic hydration and protein folding. Phys Rev Lett 77(24): 4966-4968.
53. Hess B, Kutzner C, Van Der Spoel D, Lindahl E (2008) GROMACS 4: Algorithms for highly efficient, load-Balanced, and scalable molecular simulation. J Chem Theory Comput 4(3):435-447.
54. Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair potentials. J Phys Chem 91(24):6269-6271.
55. Martínez L, Andrade R, Birgin EG, Martínez JM (2009) PACKMOL: A package for building initial configurations for molecular dynamics simulations. J Comput Chem 30(13):2157-2164.
56. Lebowitz JL, Percus JK (1963) Long-Range correlations in a closed system with applications to nonuniform fluids. Phys Rev 122(6):1673-1691.
57. Hill TL (1960) An Introduction to Statistical Thermodynamics (Addison-Wesley, Reading, MA).