Hydrophobic hydration from Car-Parrinello simulations

International Journal of Modern Physics B

Volumn 18, Issue 14, 2004, Pages 1951-1962

  Kirchner, Barbara ^a   Hutter, Jürg ^b   Kuo, I Feng W ^c   Mundy, Christopher J ^c  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Car Parrinello molecular dynamics; Diffusion of hydrophobic particles; Hydrophobic hydration; Simulations; Water

Indexed keywords

HYDROGEN; WATER;

DIFFUSION; GEOMETRY; HYDRATION; HYDROPHOBICITY; MOLECULAR DYNAMICS; REVIEW;

EID: 3543128348     PISSN: 02179792     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0217979204007241     Document Type: Review

References (59)

1. T. Welton, Chem. Rev. 99, 2071 (1999).
2. H. S. Frank and W. M. Evans, J. Chem. Phys. 13, 507 (1945).
3. G. Nemethy and H. A. Scheraga, J. Chem. Phys. 36, 3382 (1962).
4. W. Kauzmann, Adv. Protein Chem. 14, 1 (1959).
5. W. Blokzijl and J. B. F. N. Engberts, Angew. Chem. Int. Ed. Engl. 32, 1545 (1993).
6. R. Ludwig, Angew. Chem. Int. Ed. 40(10), 1808 (2001).
7. A. Geiger, A. Rahman and F. H. Stillinger, J. Chem. Phys. 70, 263 (1979).
8. B. Kirchner, D. J. Searles, A. J. Dyson, P. S. Vogt and H. Huber, J. Am. Chem. Soc. 122, 5379 (2000).
9. H. Huber, B. Kirchner and D. J. Searles, J. Mol. Liq. 97-98, 71 (2002).
10. D. T. Bowron, A. Filipponi, M. E. Roberts and J. L. Finney, Phys. Rev. Lett. 81, 4164 (1998).
11. M. F. Chaplin, Biophys. Chem. 83, 211 (1999).
12. N. T. Southall, K. A. Dill and A. D. J. Haymet. J. Phys. Chem. B106, 521 (2002).
13. B. Kirchner, J. Stubbs and D. Marx, Phys. Rev. Lett. 89, 215901-1 (2002).
14. B. Kirchner, J. Hutter, I. W. Kuo and C. J. Mundy, to be published (2004).
15. D. Marx and J. Hutter, Ab-initio molecular dynamics theory and implementation, in Modern Methods and Algorithms of Quantum Chemistry, ed. J. Grotendorst, Vol. 1, NIC Series (FZ Jülich, Germany, 2000), pp. 329-477. See also www.fzjuelich.de/nic-series/Volume1.
16. H. Huber, A. Dyson and B. Kirchner, Chem. Soc. Rev. 28, 121 (1999).
17. B. Kirchner, E. Ermakova, J. Solca and H. Huber, Chem. Eur. J. 4, 379 (1998).
18. E. J. Meijer and M. Sprik, J. Am. Chem. Soc. 120, 6345 (1998).
19. U. Röthlisberger, M. Sprik and M. L. Klein, J. Chem. Soc. Faraday Trans. 94, 501 (1998).
20. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
21. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
22. U. Röthlisberger, 15 years of Car-Parrinello simulations in physics, chemistry and biology, in Computational Chemistry, Reviews of Current Trends, ed. J. Leszczynski (World Scientific, Singapore, 2001), pp. 33-68.
23. G. H. Wannier, Phys. Rev. 52, 191 (1937).
24. N. Marzari and D. Vanderbilt, Phys. Rev. B56, 12847 (1997).
25. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B47, 1651 (1993).
26. R. Resta, Rev. Mod. Phys. 66, 899 (1994).
27. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999).
28. D. Sebastiani and M. Parrinello, Chem. Phys. Chem. 3, 675 (2002).
29. M. Bernasconi, P.-L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 81, 1235 (1998).
30. M.-P. Gaigeot and M. Sprik, J. Phys. Chem. A107, 10344 (2003).
31. J. Hutter et al., CPMD. IBM Research Division, Zürich Research Lab., MPI für Festkörperforschung (Stuttgart, 1995-1999); MPI FKF (Stuttgart/Zürich, 1995).
32. J. Hutter et al., CPMD. IBM Research Division, Zürich Research Lab., MPI für Festkörperforschung (Stuttgart, 1995-1999); MPI FKF (Stuttgart/Zürich, 1995).
33. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
34. N. Troullier and J. L. Martins, Phys. Rev. B43, 1993 (1991).
35. S. Nosé, J. Chem. Phys. 81, 511 (1984).
36. W. G. Hoover, Phys. Rev. A31, 1695 (1985).
37. G. J. Martyna, M. L. Klein and M. E. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
38. A. D. Becke, Phys. Rev. A38, 3098 (1988).
39. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B37, 785 (1988).
40. R. Ahlrichs, M. Bär, M. Häser, H. Horn and C. Kölmel, Chem. Phys. Lett. 162(3), 165 (1989).
41. O. Teutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).
42. A. Schäfer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100(8), 5829 (1994).
43. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
44. Y. Harpaz, M. Gerstein and C. Chothia, Structure 2, 641 (1994).
45. M. Gerstein, J. Tsai and M. Levitt, J. Mol. Biol. 249, 955 (1955).
46. D. R. Barker, M. Wilson, P. A. Madden, N. N. Medvedev and A. Geiger, Phys. Rev. E62, 1427 (2000).
47. S. R. Elliott, J. Chem. Phys. 103, 2758 (1995).
48. E. Roduner, P. L. W. Tregenna-Piggott, H. Dilger, K. Ehrensberger and M. Senba, J. Chem. Soc. Faraday Trans. 91, 1935 (1995).
49. E. H. Hardy, A. Zygar, M. D. Zeidler, M. Holz and F. D. Sacher, J. Chem. Phys. 114, 3174 (2001).
50. D. Marx, M. E. Tuckerman, J. Hutter and M. Parrinello, Nature 397, 601 (1999).
51. M. Holz, R. Haselmeier, R. K. Mazitov and H. Weingärtner. J. Am. Chem. Soc. 116, 801 (1994).
52. J. E. Hunter, D. G. Taylor and H. L. Strauss, J. Chem. Phys. 97, 50 (1992).
53. M. Odelius, B. Kirchner and J. Hutter, J. Phys. Chem. A108, 2044 (2004).
54. B. Madan and K. Sharp, Biophys. Chem. 78, 33 (1999).
55. B. Kirchner and M. Reiher, J. Am. Chem. Soc. 124, 6206 (2002).
56. B. Kirchner and J. Hutter, Chem. Phys. Lett. 364, 497 (2002).
57. I. W. Kuo and C. J. Mundy, Science 303, 658 (2004).
58. M. Reiher and B. Kirchner, J. Phys. Chem. A107, 4141 (2003).
59. M. Reiher, D. Sellmann and B. A. Hess, Theor. Chem. Acc. 106, 379 (2001).