Universal Solvation Model Based on Conductor-Like Screening Model

Journal of Computational Chemistry

Volumn 21, Issue 5, 2000, Pages 340-366

  Dolney, Derek M ^a   Hawkins, Gregory D ^a   Winget, Paul ^a   Liotard, Daniel A ^b   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0003194170     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(20000415)21:5<340::AID-JCC2>3.0.CO;2-M     Document Type: Article

References (51)

1. Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J Org Chem 1996, 61, 8720.
2. Hawkins, G. D.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J Phys Chem 1996, 100, 16385.
3. Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J Org Chem 1998, 63, 4305.
4. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Phys Chem B 1998, 102, 3257.
5. Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor Chem Acc 1997, 98, 85; 1999, 101, 309(E).
6. Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor Chem Acc 1997, 98, 85; 1999, 101, 309(E).
7. Zhu, T.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Chem Phys 1998, 109, 9117; 1999, 111, 5624(E).
8. Zhu, T.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Chem Phys 1998, 109, 9117; 1999, 111, 5624(E).
9. Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem Phys Lett 1998, 288, 293.
10. Li, J.; Zhu, T.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Chem Phys Lett 1998, 288, 293.
11. (a) Zhu, T.; Li, J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J Chem Phys 1999, 110, 5503;
12. (b) Chuang, Y.-Y.; Radhakrishnan, M. L.; Fast, P. L.; Cramer, C. J.; Truhlar, D. G. J Phys Chem A 1999, 103, 4893.
13. (a) Tomasi, J.; Persico, M. Chem Rev 1994, 94, 2027;
14. (b) Cramer, C. J.; Truhlar, D. G. Chem Rev 1999, 99, 2161.
15. Cramer, C. J.; Truhlar, D. G. Rev Comput Chem 1995, 6, 1.
16. Rivail, J.-L.; Rinaldi, D. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 1996, Vol. 1, p. 139.
17. Hoijtink, G. J., de Boer, E.; van der Meij, P. H.; Weijland, W. P. Recl Trav Chim Pays-Bas 1956, 75, 487.
18. Kozaki, T.; Morihashi, M.; Kikuchi, O. J Am Chem Soc 1989, 111, 1547.
19. Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J Am Chem Soc 1990, 112, 6127.
20. Cramer, C. J.; Truhlar, D. G. J Am Chem Soc 1991, 113, 8305 [Erratum: 1991, 113, 9901].
21. Klamt, A.; Schüürmann, G. J Chem Soc Perkin Trans 2 1993, 799.
22. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
23. Dewar, M. J. S.; Zoebisch, E. G. J Mol Struct (Theochem) 1988, 180, 1.
24. Dewar, M. J. S.; Yate-Ching, Y. Inorg Chem 1990, 29, 3881.
25. Stewart, J. J. P. J Comput Chem 1989, 10, 221.
26. Thiel, W.; Voityuk, A. A. Int J Quantum Chem 1992, 44, 807.
27. Thiel, W.; Voityuk, A. A. Theor Chim Acta 1992, 81, 391; 1996, 93, 315(E).
28. Thiel, W.; Voityuk, A. A. Theor Chim Acta 1992, 81, 391; 1996, 93, 315(E).
29. Thiel, W.; Voityuk, A. A. J Phys Chem 1996, 100, 616.
30. Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. J Am Chem Soc 1995, 117, 1057.
31. Bondi, A. J Phys Chem 1964, 68, 441.
32. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics, 75th ed.; CRC Press: Boca Raton, FL, 1995,
33. Abraham, M. H. Chem Soc Rev 1993, 22, 73.
34. Abraham, M. H. J Phys Org Chem 1993, 6, 660.
35. Abraham, M. H.; Claudia, H. S.; Whiting, G. S.; Mitchell, R. C. J Pharm Sci 1994, 83, 1085.
36. Stewart, J. J. P. MOPAC 93.00; Fujitsu Limited: Tokyo, 1993.
37. AMPAC 5.4; Semichem: Shawnee, KS, 1994.
38. Silla, E.; Tuñón, I.; Pascual-Ahuir, J. L. J Comput Chem 1991, 12, 1077.
39. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Phys Chem 1996, 100, 19824.
40. Winget, P.; Silverstein, K.; Cramer, C. J.; Truhlar, D. G. unpublished work.
41. Leo, A. J. Medchem Software; BioByte Corp.: Claremont, CA, 1994.
42. Bona, M.; Boudeville, P.; Zerki, O.; Christen, M. O.; Burgot, J. L. J Pharm Sci 1995, 84, 1107.
43. Eliel, E. L.; Wilen, S. H. In Stereochemistry of Organic Compounds; Wiley: New York, 1994.
44. Paglieri, L.; Corongiu, G.; Estrin, D. A. Int J Quantum Chem 1995, 56, 615.
45. Fabian, W. M. F. J Comput Chem 1991, 12, 17.
46. Leszczyński, J. Chem Phys Lett 1990, 174, 347.
47. (a) Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J Comput-Aid Mol Design 1995, 9, 87;
48. (b) Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J Phys Chem A 1998, 102, 1820;
49. Li, J.; Williams, B.; Cramer, C. J.; Truhlar, D. G. J Chem Phys 1999, 110, 724; 1999, 111, 5624(E).
50. Li, J.; Williams, B.; Cramer, C. J.; Truhlar, D. G. J Chem Phys 1999, 110, 724; 1999, 111, 5624(E).
51. The three parameterizations of SM5CR presented in this article were coded in Semichem's AMPAC and submitted to Andrew J. Holder at Semichem, Inc. for inclusion in future releases of Semichem's AMPAC.