Integrating quantum and molecular mechanics

Journal of Computational Chemistry

Volumn 20, Issue 15, 1999, Pages 1618-1633

  Harrison, Robert W ^a  

^a THOMAS JEFFERSON UNIVERSITY   (United States)

Author keywords

Linear algebra; Molecular mechanics; Quantum mechanics; Trace theorem

Indexed keywords

EID: 5544300129     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19991130)20:15<1618::AID-JCC3>3.0.CO;2-V     Document Type: Article

References (38)

1. Weber, I. T.; Harrison, R. W. Protein Eng 1996, 9, 679-690.
2. Holloway, M. K.; Wai, J. M.; Halgren, T. A.; Fitzgerald, P. M. D.; Vacca, J. P.; Dorsey, B. C.; Levin, R. B.; Thompson, W. J.; Chen, L. J.; deSolms, S. J.; Gaffin, N.; Ghosh, A. K.; Giuliani, E. A.; Graham, S. L.; Guare, J. P.; Hungate, R. W.; Lyle, T. A.; Sanders, W. M.; Tucker, T. J.; Wiggins, M.; Wiscount, C. M.; Woltersdorf, O. W.; Young, S. D.; Darke, P. L.; Zugay, J. A. J Med Chem 1995, 38, 305-317.
3. Field, M. J.; Bash, P. A.; Karplus, M. J Comput Chem 1990, 11, 700-733.
4. Bernardi, F.; Olivucci, M.; Robb, M. A. J Am Chem Soc 1992, 114, 1606-1616.
5. Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J Mol Biol 1996, 261, 454-469.
6. Frost, A. A.; Rouse, R. A. J Am Chem Soc 1968, 90, 1965-1969.
7. Shavitt, I. Methods Comput Phys 1963, 2, 1-45.
8. Feynman, R. P. Statistical Mechanics - A Set of Lectures; Addison-Wesley: Reading, MA, 1972; p 39-46.
9. Harrison, R. W.; Chatterjee, D.; Weber, I. T. Proteins Struct Funct Genet 1995, 23, 463-471.
10. Harrison, R. W. J Comput Chem 1993, 14, 1112-1122.
11. Christoffersen, R. E. Basic Principles and Techniques of Molecular Quantum Mechanics; Springer-Verlag: New York, 1989; Sections 11-1, 11-2, p 442.
12. Löwdin, P.-O. J Chem Phys 1950, 18, 365-375.
13. Hohenberg, P.; Kohn, W. Phys Rev B 1964, 3, 864-871.
14. Liu, S.; Parr, R. G. J Comput Chem 1999, 20, 2-11.
15. Zaremba, E. In Lecture Notes in Physics 187; Keller, J.; Gázquez, J. L., Eds.; Springer-Verlag: Berlin, 1983; p 167-217.
16. Donnelly, R. A. In Lecture Notes in Physics 187; Keller, J.; Gázquez, J. L., Eds.; Springer-Verlag: Berlin, 1983; p 89-125.
17. Stanton, R. E. J Chem Phys 1962, 36, 1298-1300.
18. Almöf, J.; Faegri, K., Jr.; Korsell, K. J Comput Chem 1982, 3, 385-399.
19. Boys, S. F. Proc R Soc 1950, A200, 542-554.
20. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J Chem Phys 1969, 51, 2657-2664.
21. Hariharan, P. C.; Pople, J. A. Theor Chem Acta 1973, 28, 213.
22. Frost, A. A.; Prentice III, B. H.; Rouse, R. A. J Am Chem Soc 1967, 89, 3064-3065.
23. Weiss, S.; Leroi, G. E. J Chem Phys 1968, 48, 962.
24. Lide, D. R., Jr. J Chem Phys 1957, 27, 343.
25. Ivash, E. V.; Dennison, D. M. J Chem Phys 1953, 21, 1804.
26. Hunt, R. H.; Leacock, R. A.; Peters, C. W.; Hecht, K. T. J Chem Phys 1965, 42, 1931.
27. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard III, W. A.; Skiff, W. M. J Am Chem Soc 1992, 114, 10024-10035.
28. Engel, E.; Vosko, S. H. Phys Rev A 1993, 47, 2800-2811.
29. Li, Y.; Krieger, J. B.; Iafrate, G. J Phys Rev A 1993, 47, 165-181.
30. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1982; p 192.
31. Falke, W.; Lipscomb, W. N. J Am Chem Soc 1966, 88, 2384-2393.
32. Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J Comput Chem 1990, 11, 431-439.
33. (a) Weber, I. T.; Harrison, R. W. Protein Sci 1997, 6, 2365-2374;
34. (b) Weber, I. T.; Harrison, R. W. In 3D QSAR in Drug Design. Recent Advances; Kubinyi, H.; Folkers, G.; Martin, Y., Eds.; ESCOM Science Publishers: Leiden, The Netherlands, 1997; Vol. 2, p 115-127.
35. Krug, J. P.; Popelier, P. L. A.; Bader, R. W. F. J Phys Chem 1992, 96, 7604-7616.
36. Weber, I. T.; Harrison, R. W. Protein Eng 1999.
37. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics, 72nd ed.; CRC Press: Boca Raton, FL, 1991; p 8-37.
38. Chen, Z.; Li, Y.; Chen, E.; Hall, D. L.; Darke, P. L.; Culberson, C.; Shafer, J. A.; Kuo, L. C. J Biol Chem 1994, 269, 26344.