QM/MM boundaries across covalent bonds: A frozen localized molecular orbital-based approach for the effective fragment potential method

Journal of Physical Chemistry A

Volumn 104, Issue 28, 2000, Pages 6656-6665

  Kairys, Visvaldas ^a,b   Jensen, Jan H ^a,b  

^a E11 SSH   (United States)

^b UNIVERSITY OF MARYLAND BIOTECHNOLOGY INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MOLECULAR STRUCTURE; QUANTUM THEORY;

COVALENT BONDS; EFFECTIVE FRAGMENT POTENTIAL (EFP); MOLECULAR ORBITALS;

MOLECULAR DYNAMICS;

EID: 0034225741     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000887l     Document Type: Article

References (55)

1. Recent reviews can be found in The Encyclopedia of Computational Chemistry (Schleyer, P. v. R. et al., Eds.; J. Wiley & Sons: New York, 1998):
2. (a) Froese, R. D. J.; Morokuma, K. "Hybrid methods", pp 1244-1257.
3. (b) Gao, J. "Hybrid quantum mechanical/molecular mechanical (QM/ MM) methods", pp 1257-1263.
4. Merz, K. M., Jr.; Stanton, R. V. "Quantum mechanical/molecular mechanical (QM/MM) coupled potentials", pp 2330-2343.
5. Tomasi, J.; Pomelli, C. S. "Quantum mechanics/ molecular mechanics", pp 2343-2350.
6. (e) See also: Monard, G.; Merz, K. M., Jr. Ace. Chem. Res. 1999, 32, 904.
7. (a) Jensen, J. H.; Day, P. N.; Gordon, M. S.; Basch, H.; Cohen, D.; Garmer, D. R.; Krauss, M.; Stevens, W. J. In Modeling the Hydrogen Bond; Smith, D. A., Ed. ACS Symposium Series 569; American Chemical Society: Washington, DC, 1994; Chapter 9.
8. (b) Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Kraus, M.; Garmer, D.; Basch, H.; Cohen, D. J. Chem. Phys. 1996, 705, 1968.
9. Stone, A. J Chem. Phys. Lett. 1981, 83, 233.
10. (a) Chen, W.; Cordon, M. S. J. Chem. Phys. 1996, 705, 11081.
11. (b) Krauss, M.; Webb, S. P. J. Chem. Phys. 1997, 707, 5771.
12. Day, P. N.; Pachter, R. J. Chem. Phys. 1997, 707, 2990.
13. Merrill, G. N.; Gordon, M. S. J. Phys. Chem. A 1998, 102, 2650.
14. (e) Webb, S. P.; Cordon, M. S. J. Phys. Chem. A 1999 103, 1265.
15. (f) Petersen, C. P.; Gordon, M. S. J. Phys. Chem. A 1999, 103, 4162.
16. (g) Day, P. N.; Pachter, R.; Gordon, M. S.; Merrill G. N. J. Chem. Phys. 2000, 112, 2063.
17. (a) Wladkowski, B. D.; Krauss, M.; Stevens, W. J. J. Am. Chem. Soc. 1995, 117, 10537.
18. (b) Krauss, M Computers and Chemistry 1995, 19, 199.
19. Krauss M.; Wladkowski B. D. Int. J. Quantum Chem. 1998, 69, 11.
20. (a) Jensen, J. H. J. Chem. Phys. 1996, 104, 7795.
21. (b) Jenscn, J. H.; Gordon, M. S. Mol. Phys. 1996, 89, 1313.
22. Jensen, J. H.; Gordon, M. S. J. Chem. Phys. 1998, 108, 4772.
23. Kairys, V.; Jensen, J. H. Chem. Phys. Lett. 1999, 315, 140.
24. Freitag, M. A.; Gordon, M. S.; Jensen, J. H.; Stevens, W. J. J. Chem. Phys. 2000, 112, 7300.
25. (a) Warshell, A.; Levitt, M. J. Mol. Biol. 1976,103,227.
26. (b) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986 7, 718.
27. Eurenius, K. P.; Chatfield, D. C.; Brooks, B. R.; Hodoscek, M. Int. J. Quantum Chem. 1996, 60, 1189.
28. Gao, J.; Amara, P.; Alhambra, C.; Field, M. J. J. Phys. Chem. A 1998, 102, 4714.
29. Zhang, Y.; Lee, T.-S.; Yang, W. T. J. Chem. Phys. 1999, 110, 46.
30. (a) Théry, V.; Rinaldi, D.; Rivail, J.-L.; Maigret, B.; Ferenczy, G. G. J. Comput. Chem. 1994, 75,269.
31. (b) Monard, G.; Loos, M.; Théry, V.; Baka, K.; Rivail, J.-L. Int. J. Quantum Chem. 1996, 58, 153.
32. Gorb, L. G.; Rivail, J.-L.; Théry, V.; Rinaldi, D. Int. J. Quantum Chem. Symp. 1996, 30, 1525.
33. Assfeld, X.; Rivail, J.-L. Chem. Phys. Lett. 1996, 263, 100.
34. Reuter, N.; Dejaegere, A.; Maigret, B.; Karplus, M. J. Phys. Chem. A 2000, 104, 1720.
35. Philipp D. M.; Friesner, R. A. J. Comput. Chem. 1999, 20, 1468.
36. Katsuki, S.; Huzinaga, S. Chem. Phys. Lett. 1988, 752, 203.
37. McWeeney, S. Proc. K. Soc. 1959 A253, 52.
38. Stevens, W. J.; Fink, W. H. Chem. Phys. Lett. 1987, 139, 15.
39. Bagus, P. S.; Hermann, K.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1984, 80, 4378.
40. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Eiben, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
41. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 766, 275.
42. Yamaguchi, Y.; Masamura, Y.; Goddard, J. D.; Schaefer, H. F. A New Dimension, A New Dimension to Quantum Chemistry; Oxford University Press: Oxford, 1994.
43. King, H. F.; Stanton, R. E.; King, H.; Wyatt, R. E.; Parr R. G. J. Chem. Phys. 1967, 47, 1936.
44. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457.
45. Garmer, D. R.; Stevens, W. J. J. Phys. Chem. 1989, 93, 8263.
46. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
47. Boys, S. F. Quantum Science of Atoms, Molecules and Solids; Lowdin, P. O., Ed.; Academic Press: New York, 1966.
48. (a) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
49. (b) Chirlain, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894.
50. Woods, R. J.; Khalil, M.; Pell, W.; Moffatt, S. H.; Smith, V. H. J. Comput. Chem. 1990, 77, 297.
51. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
52. (e) Merz, K. M. J. Comput. Chem. 1992 13, 749.
53. (f) Spackman, M. A. J. Comput. Chem. 1996, 77, 1.
54. Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219.
55. We note that the method by Philipp and .Friesner involves the use of certain frozen virtual MOs to restrict the flow of electron density into the MM region. It is possible that this will significantly reduce the errors, but we have not tested this.