A molecular/continuum thermodynamic model of hydration

Journal of Physical Chemistry B

Volumn 102, Issue 26, 1998, Pages 5029-5032

  Ashbaugh, Henry S ^a,c   Paulaitis, Michael E ^b  

^a University of Delaware   (United States)

^b Johns Hopkins University   (United States)

^c CHEMICAL CENTER   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11644326538     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9814505     Document Type: Article

References (34)

1. Jackson, J. D. Classical Electrodynamics, 2nd ed.; Wiley: New York, 1975.
2. Honig, B.; Nicholls, A. Science 1995, 268, 1144.
3. Nakamura, H. Q. Rev. Biophys. 1996, 29, 1.
4. Garde, S.; Hummer, G.; Paulaitis, M. E. J. Chem. Phys, 1998, 108, 1552.
5. Marcelja, S. Nature 1997, 385, 689.
6. Born, M. Z. Phys. 1920, 1, 45.
7. Pratt, L. R.; Hummer, G.; García, A. E. Biophys. Chem. 1994, 51, 147.
8. Garde, S.; Hummer, G.; García, A. E.; Pratt, L. R.; Paulaitis, M. E. Phys. Rev. 1995, E53, R4310.
9. Ashbaugh, H. S.; Paulaitis, M. E. J. Phys. Chem. 1996, 100, 1900.
10. Green, H. S. The Molecular Theory of Fluids; North-Holland Publishing Company: Amsterdam, 1952.
11. Kirkwood, J. G. J. Chem. Phys. 1935, 3, 300.
12. Fisher, I. Z.; Kopeliovich, B. L. Dokl. Akad. Nauk SSSR 1960, 133, 81.
13. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans. J. In Intermodular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry; Pullman, B., Ed.; D. Reidel Publishing Company: Dordrecht, Holland, 1981; pp 331-42.
14. Jorgensen, W. L.; Gao, J. J. Phys. Chem. 1986, 90, 2174.
15. Ewald, P. P. Ann. Phys. 1921, 64, 253.
16. De Leeuw, S. W.; Perram, J. W.; Smith, E. R.; Proc. R. Soc. London 1980, A373, 27.
17. Hummer, G.; Pratt, L. R.; García, A. E. J. Phys. Chem. 1995, 99, 14188.
18. Hummer, G.; Pratt, L. R.; García, A. E. J. Phys. Chem. 1996, 100, 1206.
19. McQuarrie, D. A. Statistical Mechanics; Harper Collins: New York, 1976.
20. 5 MC cycles (1 MC cycle corresponds to one attempted move for each water molecule and four attempted moves for the solute). Statistical uncertainties in the free energies were estimated from block averages by dividing each simulation into five equal sized blocks that were assumed to be independent.
21. 26
22. Zauhar, R. J.; Morgan, R. S. J. Mol. Biol. 1985, 186, 815.
23. Rashin, A. A. J. Phys. Chem 1990, 94, 1725.
24. Yoon, B. J.; Lenhoff, A. M. J. Comput. Chem. 1990, 11, 1080.
25. Zauhar, R. J. J. Comput.-Aided Mol. Des. 1995, 9, 149.
26. Neal, B. L. Ph.D. Thesis, University of Delaware, 1997.
27. Richards, F. M. Annu. Rev. Biophys. Bioeng. 1977, 6, 151.
28. Marcus, Y. Biophys. Chem. 1994, 51, 111.
29. Ben-Naim, A.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016.
30. Latimer, W. M.; Pitzer, K. S.; Slansky, C. M. J. Chem. Phys. 1939, 7, 108.
31. Hummer, G.; Pratt, L. R.; García, A. E.; Berne, B. J.; Rick, S. W. J. Phys. Chem. B 1997, 101, 3017.
32. Ashbaugh, H. S.; Wood, R. H. J. Chem. Phys. 1997, 106, 8135.
33. Ashbaugh, H. S.; Kaler, E. W.; Paulaitis, M. E. Biophys. J., in press.
34. Soumpasis, D.-M. Proc. Natl. Acad. Sci. U.S.A. 1984, 81, 5116.