The effect of vicinal polar and charged groups on hydrophobic hydration

Biopolymers

Volumn 50, Issue 7, 1999, Pages 742-750

  Cheng, Yuen Kit ^a   Rossky, Peter J ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Computer simulations; Hydrophobic hydration; Melittin and insulin; Polar and charged effects

Indexed keywords

BINDING ENERGY; COMPUTER SIMULATION; HYDRATION; HYDROPHOBICITY; MOLECULAR DYNAMICS; SOLVENTS; WATER;

COUNTERIONS;

INSULIN;

HYDROGEN; INSULIN ZINC SUSPENSION; MELITTIN; SOLVENT; WATER;

ARTICLE; COMPUTER SIMULATION; ENTHALPY; HYDRATION; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DYNAMICS; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTROCHEMISTRY; INSULIN; MELITTEN; MODELS, MOLECULAR; PROTEIN CONFORMATION; SOLVENTS; SURFACE PROPERTIES; THERMODYNAMICS; WATER; ZINC;

EID: 0032725573     PISSN: 00063525     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0282(199912)50:7<742::AID-BIP7>3.0.CO;2-6     Document Type: Article

References (64)

1. Dill, K. A. Biochemistry 1990, 29, 7133-7155.
2. Dogonadze, R. R.; Kálmán, E.; Kornyshev, A. A.; Ulstrup, J., Eds. The Chemical Physics of Solvation; Elsevier: Amsterdam, 1985; chap 11.
3. Naray-Szabo, G., Ed. Theoretical Chemistry of Biological Systems; Elsevier: Amsterdam, 1986; pp 422-494.
4. Pratt, L. R. Annu Rev Phys Chem 1985, 36, 433-449.
5. Blokzijl, W.; Engberts, J. B. F. N. Angew Chem Int Ed Engl 1993, 32, 1545-1579.
6. Muller, N. Acc Chem Res 1990, 23, 23-28.
7. Herzfeld, J. Science (Washington, DC) 1991, 253, 88.
8. Sanchez-Ruiz, J. M. Eur Biophys J 1996, 24, 261-274.
9. Spolar, R. S.; Record, M. T., Jr. Science (Washington, DC) 1994, 263, 777-784.
10. Sharp, K. A.; Nicholls, A.; Fine, R. F.; Honig, B. Science (Washington, DC) 1991, 252, 106-109.
11. Eisenberg, D.; McLachlan, A. D. Nature 1986, 319, 199-203.
12. Sharp, K. A.; Nicholls, A.; Friedman, R.; Honig, B. Biochemistry 1991, 30, 9686-9697.
13. Adamson, A. W. Physical Chemistry of Surfaces, 4th ed.; Wiley: New York, 1982.
14. Stilliger, F. H. J Sol Chem 1973, 2, 141.
15. Nicholls, A.; Sharp, K. A.; Honig, B. Proteins 1991, 11, 281-296.
16. Wallqvist, A.; Berne, B. J. J Phys Chem 1995, 99, 2885-2892.
17. Lee, C. Y.; McCammon, J. A.; Rossky, P. J. J Chem Phys 1984, 80, 4448-4455.
18. Du, Q.; Freysz, E.; Shen, Y. R. Science (Washington, DC) 1994, 264, 826-828.
19. Torrie, G. M.; Patey, G. N. J Chem Phys 1988, 89, 3285.
20. Wallqvist, A. J Phys Chem 1991, 95, 8921.
21. Wallqvist, A.; Berne, B. J. Chem Phys Lett 1988, 145, 26.
22. Gardner, A. A.; Valleau, J. P. J Chem Phys 1987, 86, 4171.
23. Spohr, E. J Phys Chem 1989, 93, 6171.
24. Matsui, T.; Jorgensen, W. L. J Am Chem Soc 1992, 114, 3220.
25. Jorgensen, W. L. Chemtracts-Org Chem 1991, 4, 91.
26. Linse, P. J Am Chem Soc 1992, 114, 4366.
27. Lijnzaad, P.; Berendsen, J. C.; Argos, P. Proteins 1996, 25, 389-397.
28. Lijnzaad, P.; Argos, P. Proteins 1997, 28, 333-343.
29. Tsai, C.-J.; Lin, S. L.; Wolfson, H. J.; Nussinov, R. Protein Sci 1997, 6, 53-64.
30. Kuhn, L. A.; Siani, M. A.; Pique, M. E.; Fisher, C. L.; Getzoff, E. D.; Tainer, J. A. J Mol Biol 1992, 228, 13-22.
31. Andrade, M. A.; O'Donoghue, S. I.; Rost, B. J Mol Biol 1998, 276, 517-525.
32. Cheng, Y.-K.; Rossky, P. J. Nature 1998, 392, 696-699.
33. Cheng, Y.-K.; Sheu, W.-S.; Rossky, P. J. Biophys J 1999, 76, 1725-1733.
34. Pascual-Ahuir, J. L.; Silla, E.; Tunon, I. J Comput Chem 1994, 15, 1127-1138.
35. Terwilliger, T. C.; Eisenberg, D. J Biol Chem 1982, 257, 6010-6015.
36. Wlodawer, A.; Savage, H.; Dodson, G. Acta Crystallogr 1989, 45, 99-107.
37. Dempsey, C. E. Biochim Biophys Acta 1990, 1031, 143-161.
38. Chothia, C.; J., J. Nature 1975, 256, 705.
39. Teeter, M. M. Annu Rev Biophys Biophys Chem 1991, 20, 577-600.
40. Chang, X.; Jorgensen, M. M.; Bardrum, P.; Led, J. J. Biochemistry 1997, 36, 9409-9422.
41. Bernstein, F. C.; Koetzle, T. F.; Williams, G. J. B.; Meyer, E. F., Jr.; Brice, M. D.; Rodgers, J. R.; Kennard, O.; Shimanouchi, T.; Tasumi, M. J Biol Chem 1977, 112, 535-542.
42. Verlet, L. Phys Rev 1967, 159, 98-103.
43. Pullman, B., Ed. Intermolecular Forces; Reidel: Dordrecht, 1981; pp 331-342.
44. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J Comput Phys 1977, 23, 327-341.
45. Jorgensen, W. L.; Tirado-Rives, J. J Am Chem Soc 1988, 110, 1657-1666.
46. Tirado-Rives, J.; Jorgensen, W. L. J Am Chem Soc 1990, 112, 2773-2781.
47. Chandrasekhar, J.; Spellmeyer, D. C.; Jorgensen, W. L. J Am Chem Soc 1984, 106, 903-910.
48. Smith, P. E.; Pettitt, B. M. J Am Chem Soc 1991, 113, 6029-6037.
49. Pettitt, B. M.; Rossky, P. J. J Chem Phys 1986, 84, 5836-5844.
50. Mehrotra, P. K.; Beveridge, D. L. J Am Chem Soc 1980, 102, 4287-4294.
51. Rossky, P. J.; Karplus, M. J Am Chem Soc 1979, 101, 1913-1937.
52. Zichi, D. A.; Rossky, P. J. J Chem Phys 1985, 83, 797-808.
53. Kuharski, R. A.; Rossky, P. J. J Am Chem Soc 1984, 106, 5794.
54. Wallqvist, A.; Berne, B. J. J Phys Chem 1995, 99, 2893-2899.
55. Eisenhaber, F. Protein Sci 1996, 5, 1676-1686.
56. Isbister, B. D.; St. Hilaire, P. M.; Toone, E. J. J Am Chem Soc 1995, 117, 12877-12878.
57. Terzis, A. F.; Snee, P. T.; Samulski, E. T. Chem Phys Lett 1997, 264, 481-486.
58. Sansom, M. S. P.; Kerr, I. D.; Breed, J.; Sankararamakrishnan, R. Biophys J 1996, 70, 693-702.
59. Iiyama, T.; Nishikawa, K.; Otowa, T.; Kaneko, K. J Phys Chem 1995, 99, 10075-10076.
60. Zhang, L.; Davis, H. T.; Kroll, D. M. J Phys Chem 1995, 99, 2878-2884.
61. Denisov, V. P.; Venu, K.; Peters, J.; Hörlein, H. D.; Halle, B. J Phys Chem 1997, 101, 9380-9389.
62. Pertsemlidis, A.; Saxena, A. M.; Soper, A. K.; Head-Gordon, T.; Glaeser, R. M. Proc Natl Acad Sci USA 1996, 93, 10769-10774.
63. van Oss, C. J. Colloids Surf B 1995, 5, 91-110.
64. Lijnzaad, P.; Berendsen, H. J. C.; Argos, P. Proteins 1996, 26, 192-203.