Solvent Effects by Means of Averaged Solvent Electrostatic Potentials: Coupled Method

Journal of Computational Chemistry

Volumn 21, Issue 9, 2000, Pages 705-715

  Sanchez M L ^a   Martin M E ^a   Aguilar, M A ^a   Olivares Del Valle, F J ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

Mean field approximation; Methanol; Molecular mechanics method; Quantum mechanics method; Water

Indexed keywords

EID: 0038816910     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(20000715)21:9<705::AID-JCC1>3.0.CO;2-O     Document Type: Article

References (75)

1. Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 7, p 119.
2. (a) Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227;
3. (b) Field, M. J.; Bash, P. A.; Karplus, M. J Comput Chem 1990, 11, 700;
4. (c) Luzhkov, V.; Warshel, A. J Comput Chem 1992, 13, 199;
5. (d) Gao, J. J Phys Chem 1992, 96, 537;
6. (e) Vasilyev, V. V.; Bliznyuk, A. A.; Voityuk, A. A. Int J Quantum Chem 1992, 44, 897;
7. (f) Théry, V.; Rinaldi, D.; Rivail, J. L.; Maigret, B.; Ferenczy, G.G. J Comput Chem 1994, 15, 269;
8. (g) Thompson, M. A.; Glendening, E. D.; Feller, D. J Phys Chem 1994, 98, 10465.
9. (a) Wei, D.; Salahub, D. R. Chem Phys Lett 1994, 224, 291;
10. (b) Tuñón, I.; Martins-Costa, M. T. C.; Millot, C.; Ruiz-López, M. F.; Rivail, J. L. J Comput Chem 1996, 17, 19;
11. (c) Wesolowski, T. A.; Warshel, A. J Phys Chem 1993, 97, 8050; Wesolowski, T. A.; Warshel, A. J Phys Chem 1994, 98, 5183;
12. (c) Wesolowski, T. A.; Warshel, A. J Phys Chem 1993, 97, 8050; Wesolowski, T. A.; Warshel, A. J Phys Chem 1994, 98, 5183;
13. (d) Wesolowski, T. A.; Muller, R. P.; Warshel, A. J Phys Chem 1996, 100, 15444.
14. (a) Vaidehi, N.; Wesolowski, T. A.; Warshel, A. J Chem Phys 1992, 97, 4264;
15. (b) Stanton, R. V.; Little, L. R.; Merz, K. M. J Phys Chem 1995, 99, 17344;
16. (c) Moriarty, N. W.; Karlström, G. J Phys Chem 1996, 100, 17791;
17. (d) Tu, Y.; Laaksonen, A. J Chem Phys 1999, 111, 7519.
18. (a) Tomasi, J.; Bonaccorsi, R.; Cammi, R.; Olivares del Valle, F. J. J Mol Struct (Theochem) 1991, 234, 401;
19. (b) Tomasi, J.; Persico, M. Chem Rev 1994, 94, 2027;
20. (c) Rivail, J. L.; Rinaldi, D. In Computational Chemistry: Review of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 1995;
21. (d) Cramer, C. J.; Truhlar, D. G. In Reviews in Computational Chemistry: Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1995; Vol. VI, p 1.
22. Warshel, A. Computer Modelling of Chemical Reactions in Enzymes and Solutions; Wiley-Interscience: New York, 1991.
23. (a) Ten-no, S.; Hirata, F.; Kato, S. Chem Phys Lett 1993, 214, 391;
24. (b) Ten-no, S.; Hirata, F.; Kato, S. J Chem Phys 1994, 100, 7443.
25. (a) Tapia, O. In Theoretical Treatment of Large Molecules and Their Interactions; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, 1991; Vol. 4, p 435;
26. (b) Angyán, J. G. J Math Chem 1992, 10, 93.
27. (a) Sesé, L. M. J Mol Liquids 1985, 30, 185;
28. (b) Sesé, L. M.; Botella, V.; Gómez, P. C. J Mol Liquids 1986, 32, 259.
29. Allen, M. P.; Wallqvist, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1989.
30. Sánchez, M. L.; Aguilar, M. A.; Olivares del Valle, F. J. J Comput Chem 1997, 18, 313.
31. Sánchez, M. L.; Aguilar, M. A.; Olivares del Valle, F. J. J Mol Struct (Theochem) 1998, 426, 181.
32. (a) Bakowies, D.; Thiel, W. J Phys Chem 1996, 100, 10580;
33. (b) Thompson, M. A.; Schenter, G. K. J Phys Chem 1995, 99, 6374;
34. (c) Singh, U. C.; Kollman, P. A. J Comput Chem 1986, 7, 718;
35. (d) Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. J Chem Phys 1996, 105, 1968;
36. (e) Gao, J. J Phys Chem B 1997, 101, 657.
37. (a) Stillinger, F. H.; David, C. W. J Chem Phys 1978, 69, 1473;
38. (b) Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J Phys Chem 1987, 91, 6269;
39. (c) Watanabe, K.; Klein, M. L. Chem Phys 1989, 131, 157;
40. (d) Ahlström, P.; Wallqvist, A.; Engström, S.; Jönsson, B. Mol Phys 1989, 68, 563;
41. (e) Niesar, U.; Corongiu, G.; Clementi, E.; Kneller, G. R.; Bhattacharya, D. K. J Phys Chem 1990, 94, 7949;
42. (f) Sprik, M. J Phys Chem 1991, 95, 2283;
43. (g) Sprick, M. J Chem Phys 1991, 95, 6762;
44. (h) Zhu, S.-B.; Yao, S.; Zhu, J.-B.; Singh, S.; Robinson, G. W. J Phys Chem 1991, 95, 6211;
45. (i) Corongiu, G.; Clementi, E. J Chem Phys 1993, 98, 4984;
46. (j) Halley, J. W.; Rustad, J. R.; Raman, A. J Chem Phys 1993, 98, 4110;
47. (k) David, C. W. J Chem Phys 1996, 104, 7255 G;
48. (l) Laaksonen, K.; Sprik, M.; Parrinello, M.; Carr, R. J Chem Phys 1993, 99, 9089;
49. (m) Jansen, G.; Colonna, F.; Angyán, J. G. Int J Quantum Chem 1996, 58, 251;
50. (n) Bernardo, D. N.; Ding, Y.; Krogh-Jespersen, K.; Levy, R. M. J Phys Chem 1994, 98, 4180;
51. (o) Dang, L. X.; Chang, T. M. J Chem Phys 1997, 106, 8149;
52. (p) Dang, L. X. J Phys Chem 1998, 102, 620;
53. (q) Caldwell, J. W.; Kollman, P. A. J Phys Chem 1995, 99, 6208;
54. (r) Rick, S. W.; Stuart, S. J.; Berne, B. J. J Chem Phys 1994, 101, 6141.
55. (a) Stanton, R. V.; Little, L. R.; Merz, K. M. J Phys Chem 1995, 99, 17344;
56. (b) Gao, J.; Alhambra, C. J Chem Phys 1997 107, 1212;
57. (c) Gao, J.; Freindorf, M. J Phys Chem A 1997, 101, 3182.
58. Very good fits can be obtained with a reduced number of charges. For instance, in the water-water system, only 60 charges arranged around the solute molecule on spherical shells are enough to adequately reproduce the value of the averaged solvent electrostatic potential generated by 1000 solvent configurations. Several test calculations performed to determine how the position of the charges affects the quality of the fit showed that values between 2 and 3 Å for the radius of the first shell provide fits that differ by less than 0.1 kcal/mol.
59. Chirlian, L. E.; Francl, M. M. J Comput Chem 1987, 8, 894.
60. (a) Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007;
61. (b) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6796;
62. (c) Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358.
63. Frisch, M. J.; Trucks, G. W.; Schegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzeski, V. G.; Ortiz, J. V.; Foresman, J. B.; Ciolowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andrés, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
64. (a) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J Am Chem Soc 1980, 102, 939;
65. (b) Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J Am Chem Soc 1982, 104, 2797.
66. Zeiss, G. D.; Scott, W. R.; Suzuki, N.; Chong, D. P.; Langhoff, S. R. Mol Phys 1979, 37, 1543.
67. Refson, K. Moldy User's Manual, Rev. 2.10 (1996); University of Oxford: Oxford (ftp.earth.ox.ac.uk/pub).
68. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J Chem Phys 1983, 79, 926.
69. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water; Oxford University Press: New York, 1969.
70. (a) Coulson, C. A.; Eisenberg, D. Proc R Soc Lond A 1966, 291, 445;
71. (b) Whalley, E. Chem Phys Lett 1978, 53, 449.
72. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, Holland, 1981; p 331.
73. Jorgensen, W. L. J Phys Chem 1986, 90, 1276.
74. Amovilli, C.; Mennucci, B. J Phys Chem B 1997, 101, 1051.
75. Soper, A. K.; Phillips, M. G. Chem Phys 1986, 107, 47.