Single ion hydration free energies: A consistent comparison between experiment and classical molecular simulation

Journal of Chemical Physics

Volumn 129, Issue 20, 2008, Pages

  Ashbaugh, Henry S ^a   Asthagiri, D ^b  

^a Tulane University   (United States)

^b Johns Hopkins University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTS; FREE ENERGY; HYDRATION; MECHANICAL PROPERTIES; MOLECULAR STRUCTURE; STANDARDIZATION;

ION HYDRATIONS; MOLECULAR SIMULATIONS; MONOVALENT IONS; NONPOLAR; QUANTUM MECHANICALS; SINGLE IONS;

IONS;

EID: 57149127312     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3013865     Document Type: Article

References (23)

1. I. Oppenheim, J. Phys. Chem. 0022-3654 68, 2959 (1964); H. Reiss and A. Heller, J. Phys. Chem. 0022-3654 10.1021/j100266a013 89, 4207 (1984); M. D. Tissandier, K. A. Cowen, W. Y. Feng, E. Gundlach, M. H. Cohen, A. D. Earhart, J. V. Coe, and T. R. Tuttle, J. Phys. Chem. A 1089-5639 10.1021/jp982638r 102, 7787 (1998); C. G. Zhan and D. A. Dixon, J. Phys. Chem. A 105, 11534 (2001).
2. H.-P. Cheng, J. Phys. Chem. A 1089-5639 10.1021/jp981433f 102, 6201 (1998); C. V. Clobanu, L. Ojamae, I. Shavitt, and S. J. Singer, J. Chem. Phys. 0021-9606 10.1063/1.1288918 113, 5321 (2000); P. Grabowski, D. Riccardi, M. A. Gomez, D. Asthagiri, and L. R. Pratt, J. Phys. Chem. A 106, 9145 (2002).
3. E. Grunwald, G. Baughman, and G. Kohnstam, J. Am. Chem. Soc. 0002-7863 10.1021/ja01507a010 82, 5801 (1960); C. V. Krishnan and H. L. Friedman, J. Phys. Chem. 0022-3654 10.1021/j100845a063 73, 3934 (1969); R. Schurhammer and G. Wipff, J. Phys. Chem. A 104, 11159 (2000).
4. H. S. Ashbaugh and R. H. Wood, J. Chem. Phys. 106, 8135 (1997).
5. H. S. Ashbaugh, Mol. Phys. 0026-8976 10.1080/002689799163811 97, 433 (1999); G. Hummer, L. R. Pratt, A. E. Garcia, B. J. Berne, and S. W. Rick, J. Phys. Chem. B 101, 3017 (1997).
6. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Phys. Chem. 100, 1206 (1996).
7. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.453923 88, 3281 (1988); V. P. Sokhan and D. J. Tildesley, Mol. Phys. 92, 625 (1997).
8. D. Asthagiri, H. S. Ashbaugh, and L. R. Pratt, J. Chem. Phys. 119, 2702 (2003).
9. W. M. Latimer, K. S. Pitzer, and C. M. Slansky, J. Chem. Phys. 7, 108 (1939).
10. M. Born, Z. Phys. 1, 45 (1920).
11. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
12. S. Rajamani, T. Ghosh, and S. Garde, J. Chem. Phys. 120, 4457 (2004).
13. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed. (Academic, San Diego, 2001).
14. B. Widom, J. Chem. Phys. 39, 2808 (1963).
15. G. Hummer and A. Szabo, J. Chem. Phys. 105, 2004 (1996).
16. J. Åqvist and T. Hansson, J. Phys. Chem. 100, 9512 (1996).
17. H. S. Ashbaugh, J. Phys. Chem. B 104, 7235 (2000).
18. D. Ben-Amotz and R. Underwood, Acc. Chem. Res. 41, 957 (2008).
19. A. Grossfield, J. Chem. Phys. 0021-9606 10.1063/1.1829036 122, 024506 (2005); C. Babu and C. Lim, Chem. Phys. Lett. 310, 225 (1999).
20. D. L. Mobley, A. E. Barber, C. J. Fennell, and K. A. Dill, J. Phys. Chem. B 112, 2405 (2008).
21. H. S. Ashbaugh and L. R. Pratt, Rev. Mod. Phys. 78, 159 (2006).
22. S. B. Rempe, L. R. Pratt, G. Hummer, J. D. Kress, R. L. Martin, and A. Redondo, J. Am. Chem. Soc. 0002-7863 10.1021/ja9924750 122, 966 (2000); S. B. Rempe and L. R. Pratt, Fluid Phase Equilib. 183, 121 (2001).
23. D. Chandler, J. D. Weeks, and H. C. Andersen, Science 220, 787 (1983).