Parametrized models of aqueous free energies of solvation based on pairwise descreening of solute atomic charges from a dielectric medium

Journal of Physical Chemistry

Volumn 100, Issue 51, 1996, Pages 19824-19839

  Hawkins, Gregory D ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748390341     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961710n     Document Type: Article

References (47)

1. Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305. Erratum: 1991, 113, 9901.
2. Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213.
3. Cramer, C. J.; Truhlar, D. G. J. Comput. Chem. 1992, 13, 1089.
4. Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Des. 1992, 6, 629.
5. Liotard, D. A.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G. J. Comput. Chem. 1995, 16, 422.
6. Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
7. Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137.
8. Storer, J. W.; Giesen, D. J.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G.; Liotard, D. A. Am. Chem. Soc. Symp. Ser. 1994, 568, 24.
9. Barrows, S. E.; Dulles, F. J.; Cramer, C. J.; Freuch, A. D.; Truhlar, D. G. Carbohydr. Rev. 1995, 276, 219.
10. Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385.
11. Hoijtink, G. J.; Boer, E. d.; Meij, P. H. v. d.; Weijland, W. P. Recl. Trav. Chim. Pays-Bas. 1956, 75, 487.
12. Peradejordi, F. Cah. Phys. 1963, 17, 393.
13. Jano, I. C. R. Hebd. Seances Acad. Sci. 1965, 261, 103.
14. Tapia, O. In Quantum Theory of Chemical Reactions; Davdel, R., Pullman, A., Salem, L., Veillard, A., Eds.; Reidel: Dordrecht, 1981; Vol. 2, p 25.
15. Contreras, R.; Aizman, A. Int J. Quantum Chem. 1985, 27, 293.
16. Kozaki, T.; Morihashi, K.; Kikuchi, O. J. Mol. Struct. (THEOCHEM) 1988, 168, 265.
17. Tucker, S. C.; Truhlar, D. G. Chem. Phys. Lett. 1989, 157, 164.
18. Still, W. A.; Tempczyk, A.; Hawley, R. C.; Hendrickson T. J. Am. Chem. Soc. 1990, 112, 6127.
19. Bucher, M.; Porter, T. L. J. Phys. Chem. 1986, 90, 3406.
20. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
21. Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Des. 1995, 9, 87.
22. Lee, B.; Richards, F. M. J. Mol. Biol. 1971, 55, 379.
23. Hermann, R. B. J. Phys. Chem. 1972, 76, 2754.
24. Eisenberg, D.; McLachlan, A. D. Nature 1986, 319, 199.
25. Cramer, C. J.; Truhlar, D. G. in Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers: New York, 1995; Vol. 6, p 1.
26. Cramer, C. J.; Truhlar, D. G. In Solvent Effects and Chemical Reactivity; Tapia, O., Bertran, J., Eds.; Kluwer: Dordecht, 1996; p 1.
27. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. E.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
28. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
29. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem. Phys. Lett. 1995, 246, 122.
30. Schaefer, M.; Froemmel, C. J. Mol. Biol. 1990, 216, 1045.
31. Klopman, G. J. Am. Chem. Soc. 1964, 86, 4550.
32. Ohno, K. Theor. Chim. Acta 1964, 2, 219.
33. Bondi, A. J. Phys. Chem. 1964, 68, 441.
34. Hawkins, G. D.; Lynch, G. C.; Giesen, D. J.; Rossi, I.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G.; Liotard, D. A. QCPE Bull. 1996, 16, 11.
35. Pople, J. A.; Segal, G. A. J. Chem. Phys. 1965, 43, S129.
36. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
37. Hine J.; Mookerjee, P. K. J. Org. Chem. 1975, 40, 292.
38. Cabani, S.; Paolo, G.; Mollica, V.; Lepori, L. J. Solution Chem. 1981, 10, 563.
39. Pearson, R. G. J. Am. Chem. Soc. 1986, 108, 6109.
40. Abraham, M. H.; Whiting, G. S. J. Chem. Soc., Perkin Trans. 1990, 2, 291.
41. Easton, E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor. Chim. Acta 1996, 93, 281.
42. Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. C. J. Phys. Chem. Ref Data 1982, 11, Suppl. 2.
43. Wolfenden, R.; Williams, R. J. Am. Chem. Soc. 1983, 105, 1028.
44. George, P.; Witonsky, R. J.; Trachtman, M.; Wu, C.; Dorwart, W.; Richman, W.; Shurayh, F.; Lentz, B. Biochim. Biophys. Acta 1970, 223, 1.
45. Armstrong, D. R.; Perkins, P. G.; Stewart, J. J. P. J. Chem. Soc., Dalton Trans. 1973, 1973, 838.
46. Carroll, D. L. AIAA J. 1996, 34, 338.
47. Schaefer, M.; Karplus, M. J. Phys. Chem. 1996, 100, 1578.