Integral equation theories for predicting water structure around molecules

Biophysical Chemistry

Volumn 78, Issue 1-2, 1999, Pages 97-111

  Liu, Yi ^a   Ichiye, Toshiko ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

Computer simulation; Protein solvation; Statistical mechanical integral equation theory; Water structure

Indexed keywords

CALCULATION; COMPUTER SIMULATION; CONFERENCE PAPER; DIPOLE; ELECTRICITY; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SOLVATION; THEORY; WATER STRUCTURE;

EID: 0033007964     PISSN: 03014622     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-4622(99)00008-3     Document Type: Conference Paper

References (59)

1. E. Westhof (Ed.), Water and Biological Macromolecules, 1st ed., CRC Press, Boca Raton, 1993, pp. 466.
2. F. Franks, Water, a comprehensive treatise, vol. 4, in: F. Franks (Ed.), Aqueous Solutions of Amphiphiles and Macromolecules. The Hydrophobic Interaction, Plenum, New York, 1975.
3. Blokzijl W., Engberts J.B.F.N. Angew. Chem. Int. Ed. 32:1993;1545.
4. Durell S.A., Wallqvist A. Biophys. J. 71:1996;1695.
5. H.L. Friedman, C.V. Krischnan, Water: a comprehensive treatise, vol. 3, in: F. Franks (Ed.), Aqueous Solutions of Simple Electrolytes. Thermodynamics of ion hydration, Plenum, New York, 1973, p. 1.
6. M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, 1st ed., Clarendon Press, Oxford, 1987.
7. Yelle R.B., Park N.-S., Ichiye T. Proteins. 22:1995;154.
8. Mohan V., Smith P.E., Pettitt B.M. J. Phys. Chem. 97:1993;12984.
9. J.P. Hansen, I.R. McDonald, Theory of Simple Liquids, 2nd ed., Academic Press, London, 1986.
10. Liu Y., Ichiye T. Chem. Phys. Lett. 231:1994;380.
11. Y. Liu, T. Ichiye, J. Chem. Phys. (1999) in preparation.
12. Hyun J.-K., Babu C.S., Ichiye T. J. Phys. Chem. 99:1995;5187.
13. Hyun J.-K., Ichiye T. J. Phys. Chem. B. 101:1997;3596.
14. Hyun J.-K., Ichiye T. J. Chem. Phys. 109:1998;1074.
15. Bratko D., Blum L., Luzar A. J. Chem. Phys. 83:1985;6367.
16. Liu Y., Ichiye T. J. Phys. Chem. 100:1996;2723.
17. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, J. Hermans, Intermolecular forces, in: B. Pullman (Ed.), Interaction Models of Water in Relation to Protein Hydration, Reidel, Dordrecht, Holland, 1981, p. 331.
18. Berendsen H.J.C., Grigera J.R., Straatsma T.P. J. Phys. Chem. 91:1987;6269.
19. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. J. Chem. Phys. 79:1983;926.
20. Liu Y., Ichiye T. Chem. Phys. Lett. 256:1996;334.
21. A. Chandra, T. Ichiye, Chem. Phys. Lett. (1999) in preparation.
22. Chandler D., Andersen H.C. J. Chem. Phys. 57:1972;1930.
23. Pettitt B.M., Karplus M. Chem. Phys. Lett. 136:1987;383.
24. Kinoshita M., Okamoto Y., Hirata F. J. Chem. Phys. 107:1997;1586.
25. Kinoshita M., Hirata F. J. Chem. Phys. 104:1996;8807.
26. Kusalik P.G., Patey G. J. Chem. Phys. 88:1988;7714.
27. Kusalik P.G. Mol. Phys. 67:1989;67.
28. Hansen J.P., McDonald I.R. Phys. Rev. A. 11:1975;2111.
29. Verlet L. Phys. Rev. 165:1968;201.
30. Foiles S.M., Ashcroft N.W. J. Chem. Phys. 81:1984;6140.
31. J.-K. Hyun, T. Ichiye, J. Chem. Phys. (1999) in preparation.
32. Ichiye T. J. Chem. Phys. 104:1996;7561.
33. P. Barnes, in: C.A. Croxton (Ed.), Progress in Liquid Physics, Wiley-Interscience, New York, 1978.
34. Barnes P., Finney J.L., Nicholas J.D., Quinn J.E. Nature. 282:1979;459.
35. Warshel A. Chem. Phys. Lett. 55:1978;454.
36. Warshel A. J. Phys. Chem. 83:1979;1640.
37. Patey G.N., Carnie S.L. J. Chem. Phys. 78:1983;5183.
38. Torrie G.M., Kusalik P.G., Patey G.N. J. Chem. Phys. 88:1988;7826.
39. Torrie G.M., Kusalik P.G., Patey G.N. J. Chem. Phys. 90:1989;4513.
40. Blum L., Vericat F., Bratko D. J. Chem. Phys. 102:1995;1461.
41. B.E. Conway, Ionic Hydration in Chemistry and Biophysics, Elsevier Scientific Publishing, New York, 1981.
42. Berkowitz M., Karim O.A., McCammon J.A., Rossky P.J. Chem. Phys. Lett. 105:1984;577.
43. Warshel A. Acc. Chem. Res. 14:1981;284.
44. Watts R.O. Mol. Phys. 28:1974;1069.
45. Smith P.E., van Gunsteren W.F. J. Chem. Phys. 100:1994;3169.
46. Soper A.K., Phillips M.G. Chem. Phys. 107:1986;47.
47. Jorgensen W.L. J. Am. Chem. Soc. 103:1981;335.
48. D. Eisenberg, W. Kauzmann, The Structure and Properties of Water, 1st ed., Oxford University Press, New York, 1969.
49. Simonson T. Chem. Phys. Lett. 250:1996;450.
50. Alper H.E., Levy R.M. J. Chem. Phys. 91:1989;1242.
51. Alper H.E., Levy R.M. J. Chem. Phys. 99:1993;9847.
52. Belhadj M., Alper H.E., Levy R.M. Chem. Phys. Lett. 179:1991;13.
53. Neumann M. J. Chem. Phys. 85:1986;1567.
54. Watanabe K., Klein M.L. Chem. Phys. 131:1989;157.
55. Reddy M.R., Berkowitz M. Chem. Phys. Lett. 155:1989;173.
56. Feller S.E., Pastor R.W., Rojnuckarin A., Bogusz S., Brooks B.R. J. Phys. Chem. 100:1996;17011.
57. Roberts J.E., Schnitker J. J. Phys. Chem. 99:1995;1322.
58. Krynicki K., Green C.D., Sawyer D.W. Discuss. Faraday Soc. 66:1978;199.
59. Speedy R.J., Angel C.A. J. Chem. Phys. 65:1976;851.