Extending the ONIOM Integrated MO/MO Approach to Hydrogen Bonding in Biologic Systems: Serine-Water and Threonine-Water Dimers

International Journal of Quantum Chemistry

Volumn 96, Issue 4, 2004, Pages 294-302

  Hopkins, Brian W ^a   Tschumper, Gregory S ^a  

^a UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

Hydrogen bonding; Integrated methods; ONIOM

Indexed keywords

DISSOCIATION ENERGY; INTEGRATED METHODS; ONIOM;

ALCOHOLS; BINDING ENERGY; CONFORMATIONS; DIMERS; DISSOCIATION; ELECTRONIC STRUCTURE; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION;

AMINO ACIDS;

EID: 0742304648     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10725     Document Type: Conference Paper

References (36)

1. Gohlke, H.; Klebe, G. Angew Chem Int Ed Engl 2002, 41, 2644.
2. Stone, A. J. The Theory of Intermolecular Forces; Oxford University Press: Oxford, UK, 1996.
3. Scheiner, S., ed. Molecular Interactions from van der Waals to Strongly Bound Complexes; John Wiley & Sons: Chichester, UK, 1997.
4. Tsuzuki, S.; Uchimaru, T.; Matsumara, K.; Mikami, M.; Tanabe, K. J Chem Phys 1999, 110, 11906.
5. Huang, N.; MacKerell, A. D. Jr. J Phys Chem A 2002, 106, 7820.
6. Antonczak, S.; Monard, G.; Ruiz-López, M. F.; Rivail, J. L. J Am Chem Soc 1998, 120, 8825.
7. Szilagyi, R. K.; Musaev, D. G.; Morokuma, K. J Mol Struct Theochem 2000, 506, 131.
8. Friesner, R. A.; Dunietz, B. D. Ace Chem Res 2001, 34, 351.
9. Mlinsek, G.; Novic, M.; Hodoscek, M.; Solmajer, T. J Chem Info Comput Sci 2001, 41, 1286.
10. Nishihira, J.; Tachikawa, H. J Theor Biol 1999, 196, 513.
11. Kim, K.; Friesner, R. A. J Am Chem Soc 1997, 119, 12952.
12. Maseras, F.; Morokuma, K. J Comput Chem 1995, 16, 1170.
13. Matsubara, T.; Sieber, S.; Morokuma, K. Int J Quantum Chem 1996, 60, 1101.
14. Humbel, S.; Sieber, S.; Morokuma, K. J Chem Phys 1996, 105, 1959.
15. Svensson, M.; Humbel, S.; Morokuma, K. J Chem Phys 1996, 105, 3654.
16. Svensson, M.; Humbel, S.; Froese, R.; Matsubara, T.; Morokuma, K. J Phys Chem 1996, 100, 19357.
17. Dapprich, S.; Komaromi, I.; Byun, K.; Morokuma, K.; Frisch, M. J Mol Struct Theochem 1999, 461, 1.
18. Vreven, T.; Morokuma, K. J Comput Chem 2000, 21, 1419.
19. Tschumper, G. S.; Morokuma, K. J Mol Struct Theochem 2002, 592, 137.
20. Møller, C.; Plesset, M. Phys Rev 1934, 46, 618.
21. Huzinaga, S. J Chem Phys 1965, 42, 1293.
22. Dunning, T. H. J Chem Phys 1970, 53, 2823.
23. Lee, T. J.; Schaefer, H. F. J Chem Phys 1985, 83, 1784.
24. Liu, B.; McLean, A. J Chem Phys 1973, 59, 4557.
25. Boys, S.; Bernardi, F. Mol Phys 1970, 19, 553.
26. Becke, A. J Chem Phys 1993, 98, 5648.
27. Lee, C.; Yang, W.; Parr, R. Phys Rev A 1988, 37, 785.
28. Bartlett, R. Annu Rev Phys Chem 1981, 32, 359.
29. Purvis, G.; Bartlett, R. J Chem Phys 1982, 76, 1910.
30. Scuseria, G.; Schemer, A.; Lee, T.; Rice, J.; Schaefer, H. J Chem Phys 1987, 86, 2881.
31. Scuseria, G.; Janssen, C.; Schaefer, H. J Chem Phys 1988, 89, 7382.
32. Raghavachari, K.; Trucks, G.; Pople, J.; Head-Gordon, M. Chem Phys Lett 1989, 157, 479.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
34. Crawford, T. D.; Sherrill, C. D.; Valeev, E. F.; Fermann, J. T.; Leininger, M. L.; King, R. A.; Brown, S. T.; Janssen, C. L.; Seidl, E. T.; Yamaguchi, Y.; Allen, W. D.; Xie, Y.; Vacek, G.; Hamilton, T. P.; Kellogg, C. B.; Remington, R. B.; Schaefer, H. F., III. PSI 3.0; PSITECH, Inc.: Watkinsville, GA, 1999.
35. Del Bene, J.; Shavitt, I. In: Scheiner, S., ed. Molecular Interactions from van der Waals to Strongly Bound Complexes; John Wiley & Sons: Chichester, UK, 1997; p. 157.
36. Hopkins, B. W.; Tschumper, G. S. In preparation.