Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian

Journal of Computational Chemistry

Volumn 29, Issue 4, 2008, Pages 578-587

  Forti, Flavio ^a   Barril, Xavier ^a   Luque, F Javier ^a   Orozco, Modesto ^a,b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b BARCELONA SUPERCOMPUTING CENTER   (Spain)

Author keywords

Continuum solvation; MST model; RM1 hamiltonian; Semiempirical method; Solvation

Indexed keywords

CARBON TETRACHLORIDE; COMPUTATIONAL METHODS; OPTIMIZATION; PARAMETER ESTIMATION; SOLVATION;

COMPUTATIONAL CHEMISTRY; CONTINUUM SOLVATION; SEMIEMPIRICAL HAMILTONIAN;

HAMILTONIANS;

EID: 84962425304     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20814     Document Type: Article

References (65)

1. 3D QSAR. In Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; Kluwer/ESCOM: The Netherlands, 2000.
2. Gundertofte, E. K.; Jorgensen, F. S. Pharmacokinetics Molecular Modeling and Prediction of Bioavailability; Kluwer Academic: New York, 2000.
3. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; Wiley: New York, 1991.
4. Rivail, J. L.; Rinaldi, D. In Computational Chemistry, Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 1995; p. 139.
5. van Gunsteren, W. F.; Weiner, P. K.; Wilkinson, A. J., Eds. Computer Simulation in Biomolecular Systems. Theoretical and Experimental Applications, Vol. 3; Kluwer: Dordrecht, 1997.
6. Cramer, C. J.; Truhlar, D. G. Chem Rev 1999, 99, 2161.
7. Orozco, M.; Luque, F. J. Chem Rev 2000, 100, 4187.
8. Tomasi, J.; Mennucci, B.; Cammi, R. Chem Rev 2005, 105, 2999.
9. Luque, F. J.; Curutchet, C.; Muñoz-Muriedas, J.; Bidon-Chanal, A.; Soteras, I.; Morreale, A.; Gelpí, J. L.; Orozco, M. Phys Chem Chem Phys 2003, 5, 3827.
10. Dewar, M. J. S.; Thiel, W. J Am Chem Soc 1977, 99, 4899.
11. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
12. Stewart, J. J. P. J Comput Chem 1989, 10, 209.
13. Kozaki, T.; Morihashi, K.; Kikuchi, O. J Mol Struct (Theochem) 1988, 168, 265.
14. Karelson, M. M.; Katritzky, A. R.; Szafran, M.; Zerner, M. C. J Org Chem 1989, 54, 6030.
15. Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J Comput Chem 1993, 14, 371.
16. Ford, G. P.; Wang, B. J Comput Chem 1992, 13, 229.
17. Wang, B.; Ford, G. P. J Chem Phys 1992, 97, 4162.
18. Cramer, C. J.; Truhlar, D. G. J Am Chem Soc 1991, 113, 8305.
19. Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213.
20. Chudinov, G. E.; Napolov, D. V.; Basilevsky, M. U. Chem Phys 1992, 160, 41.
21. Rauhut, G.; Clark, T.; Steinke, T. J Am Chem Soc 1993, 115, 9174.
22. Negre, M.; Orozco, M.; Luque, F. J. Chem Phys Lett 1992, 196, 27.
23. Luque, F. J.; Negre, M. J.; Orozco, M. J Phys Chem 1993, 97, 4386.
24. Klamt, A.; Schüürmann, G. J Chem Soc Perkin Trans 2 1993, 799.
25. Furuki, T.; Umeda, A.; Sakurai, M.; Inoue, Y.; Chujo, R. J Comput Chem 1994, 15, 90.
26. Furuki, T.; Sakurai, M.; Inoue, Y. J Comput Chem 1995, 16, 378.
27. Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J Org Chem 1996, 61, 8720.
28. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Phys Chem 1996, 100, 19824.
29. Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Phys Chem 1996, 100, 16385.
30. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Phys Chem B 1998, 102, 3257.
31. Luque, F. J.; Bachs, M.; Orozco, M. J Comput Chem 1994, 15, 847.
32. Orozco, M.; Bachs, M.; Luque, F. J. J Comput Chem 1995, 16, 563.
33. Curutchet, C.; Salichs, A.; Barril, X.; Orozco, M.; Luque, F. J. J Comput Chem 2003, 24, 32.
34. Ahn, N. T.; Frison, G.; Solladie-Cavallo, A.; Patrick, M. Tetrahedron 1998, 54, 12841.
35. Stewart, J. J. P. J Comput-Aided Mol Design 1990, 4, 1.
36. Liu, Y.; Lu, D.; Gonzalez-Lafont, A.; Truhlar, D. G.; Garret, B. C. J Am Chem Soc 1993, 115, 7806.
37. Alhambra, C.; Wu, L.; Zhang, Z.-Y.; Gao, J. J Am Chem Soc 1998, 120, 3858.
38. Bernal-Uruchurtu, M. I.; Martins-Costa, M. T. C.; Millot, C.; RuizLópez, M. F. J Comput Chem 2000, 21, 572.
39. Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J Comput Chem 2002, 23, 1601.
40. Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J Comput Chem 2002, 23, 498.
41. Weber, W.; Thiel, W. J. Theor Chem Acc 2000, 1003, 485.
42. Stewart, J. J. P. MOPAC 2002; Fujitsu Litd: Tokyo, Japan, 1999.
43. Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. J. P. J Comput Chem 2006, 27, 1101.
44. Miertus, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117.
45. Miertus, S.; Tomasi, J. J Chem Phys 1982, 65, 239.
46. Pierotti, R. A. Chem Rev 1976, 76, 717.
47. Claverie, P. In Intermolecular Interactions: From Diatomics to Biomolecules; Pullman, B., Ed.; Wiley: Chichester, 1978.
48. Colominas, C.; Luque, F. J.; Teixidó, J.; Orozco, M. Chem Phys 1999, 240, 253.
49. Pascual-Ahuir, J. L.; Silla, E.; Tomasi, J.; Bonaccorsi, R. J Comput Chem 1987, 8, 778.
50. Luque, F. J.; Illas, F.; Orozco, M. J Comput Chem 1990, 11, 416.
51. Ferenczy, G. G.; Reynolds, C. A.; Richards, W. G. J Comput Chem 1990, 11, 159.
52. Cummins, P. L.; Gready, J. E. Chem Phys Lett 1990, 174, 355.
53. Alhambra, C.; Luque, F. J.; Orozco, M. J Comput Chem 1994, 15, 12.
54. Luque, F. J.; Reuter, N.; Cartier, A.; Ruiz-López, M. F. J Phys Chem A 2000, 104, 10923.
55. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J Chem Theor Comput 2005, 1, 1133.
56. Zhan, C.; Dixon, D. A. J Phys Chem A 2001, 105, 11534.
57. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Tuttle, T. R., Jr. J Phys Chem A 1998, 102, 7787.
58. Orozco, M.; Luque, F. J.; Habibollah-Zadeh, D.; Gao, J. J Chem Phys 1995, 102, 6145.
59. Luque, F. J.; Zhang, Y.; Alemán, C.; Bachs, M.; Gao, J.; Orozco, M. J Phys Chem 1996, 100, 4269.
60. Orozco, M.; Luque, F. J. Chem Phys 1994, 182, 237.
61. Curutchet, C.; Bidon-Chanal, A.; Soteras, I.; Orozco, M.; Luque, F. J. J Phys Chem B 2005, 109, 3565.
62. Dewar, M. J. S.; Dieter, K. M. J Am Chem Soc 1986, 108, 8075.
63. Voets, R.; François, J.-P.; Martin, J. M. L.; Mullens, J.; Yperman, J.; Van Pouche, L. C. J Comput Chem 1989, 10, 449.
64. Szafran, M.; Koput, J. J Comput Chem 1991, 12, 675.
65. Ozment, J. L.; Schmiedekamp, A. M. Int J Quantum Chem 1992, 43, 783.