Calculation of the free energy of solvation of the Li+ and Na+ ions in water and chloroform

Journal of Molecular Structure: THEOCHEM

Volumn 362, Issue 3, 1996, Pages 317-324

  Maye, Peter V ^a   Mezei, Mihaly ^b  

^a 3M COMPANY   (United States)

^b CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

Charge transfer; Chloroform; Free energy; Lithium; Monte Carlo computer simulation; Sodium; Thermodynamic integration

Indexed keywords

EID: 0006225014     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04427-2     Document Type: Article

References (34)

1. A.J. McCammon, Science, 238 (1987) 486.
2. B. Jayaram, R. Fine, K. Sharp and B. Honig, J. Phys. Chem., 93 (1989) 93.
3. M. Mezei and D.L. Beveridge, Ann. NY Acad. Sci., 482 (1986) 1.
4. D.L. Beveridge and F.M. DiCapua, Annu. Rev. Biophys. Chem., 18 (1989) 431.
5. M. Mezei, Mol. Simul., 10 (1993) 225.
6. T.P. Straatsma and J.A. McCammon, Annu. Rev. Phys. Chem., 43 (1992) 407.
7. M. Mezei, in T. Bountis (Ed.), Proton Transfer in Hydrogen-Bonded Systems, Plenum, New York, 1992.
8. M. Mezei, Mol. Simul., 2 (1989) 201.
9. M. Mezei, Mol. Phys., 67 (1989) 1205, erratum to Mol. Phys., 47 (1982) 1307.
10. J.G. Kirkwood, in B.J. Alder (Ed.), Theory of Liquids, Gordon and Breach, New York, NY, 1968.
11. M.R. Mruzik, F.F. Abraham, D.E. Schreiber and G.M. Pound, J. Chem. Phys., 64 (1971) 481.
12. W.C. Swope, H.C. Andersen, P.H. Berens and K.R. Wilson, J. Chem. Phys., 76 (1982) 637.
13. H.J.C. Berendsen, J.P.M. Postma and W.F. Gunsteren, in J. Hermans (Ed.), Molecular Dynamics and Protein Structure, Polycrystal Book Service, Illinois, 1985, p. 43.
14. R.W. Zwanzig, J. Chem. Phys., 22 (1954) 1420.
15. C.I. Bayly and P.A. Kollman, J. Am. Chem. Soc., 116 (1994) 697.
16. M. Mezei, J. Comput. Chem., 13 (1992) 651.
17. H. Resat and M. Mezei, J. Chem. Phys., 99 (1993) 6052.
18. N.A. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller and E. Teller, J. Chem. Phys., 21 (1953) 1087.
19. M. Rao, C.S. Pangali and B.J. Berne, Mol. Phys., 37 (1979) 1779.
20. M. Mezei, Mol. Simul., 5 (1991) 405.
21. M. Mezei, Mol. Simul., 1 (1988) 169.
22. J. Chandrashekar, D.C. Spellmeyer and W.L. Jorgensen, J. Am. Chem. Soc., 106 (1984) 903.
23. E.S. Campbell and M. Mezei, J. Chem. Phys., 67 (1977) 2338.
24. M. Mezei and E.S. Campbell, MAXWELL, QCPE program #637, 1993.
25. M. Born, Z. Phys., 1 (1920) 45.
26. W.L. Jorgensen, J.M. Briggs and M.L. Contreras, J. Phys. Chem., 94 (1990) 1683.
27. W.L. Jorgensen, J. Chanrashekar, J.D. Madura, R. Impey and M.L. Klein, J. Chem. Phys., 79 (1983) 926.
28. R.B. Blackman and J.W. Tuckley, The Measurement of Power Spectra, Dover, 1958.
29. W.W. Wood, in H.N.V. Temperly, F.S. Rowlinson and O.S. Rushbrooke (eds.), Physics of Simple Liquids, North-Holland, 1968.
30. W.L. Jorgensen, J.F. Blake and J.K. Buckner, Chem. Phys., 129 (1989) 193.
31. J. Pranata and W.L. Jorgensen, Tetrahedron, 47 (1991) 2491.
32. Y. Marcus, Ion Solvation, Wiley, Chichester, UK, 1985.
33. T.P. Straatsma and H.J.C. Berendsen, J. Chem. Phys., 89 (1988) 5876.
34. H. Resat and M. Mezei, J. Am. Chem. Soc., 116 (1994) 7451.