Quantum Mechanical-Molecular Mechanical Coupled Potentials

ACS Symposium Series

Volumn 712, Issue , 1998, Pages 2-15

  Merz Jr , Kenneth M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0345913527     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (53)

1. Blundell, T. L.; Johnson, L. N. Protein Crystallography; Academic Press: New York, 1976.
2. The Protein Folding Problem and Tertiary Structure Prediction; Legrand, S.; Merz, K. M., Jr., Eds.; Birkhaüser: Boston, Massachusetts, 1994.
3. Wüthrich, K. NMR of Proteins and Nucleic Acids; John Wiley & Sons: New York, 1986.
4. McCammon, J. A.; Harvey, S. C. Dynamics of Proteins and Nucleic Acids; Cambridge University Press: New York, 1987.
5. Brooks, C. L., III; Karplus, M.; Pettitt, B. M. Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics; John Wiley and Sons: New York, 1988; Vol. LXXI.
6. Xiang, S.; Short, S. A.; Wolfenden, R.; Carter, C. W., Jr. Biochemistry 1996, 35, 1335-1341.
7. Fersht, A. R. Enzyme Structure and Mechanism; W. H. Freeman and Co.: New York, 1985.
8. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
9. Burkhert, U.; Allinger, N. L. Molecular Mechanics; American Chemical Society: Washington, D.C., 1982.
10. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551-8566.
11. Bowen, J. P.; Allinger, N. L. Reviews in Computational Chemistry 1991, 2, 81-98.
12. Warshel, A. Computer Modelling of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons, Inc.: New York, 1991.
13. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227-249.
14. Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Press: New York, 1995; Vol. 6.
15. Parr, R. G. In Annual Review of Physical Chemistry; Rabinovitch, B. S., Schurr, J. M., Strauss, H. L., Eds.; Annual Reviews Inc.: Palo Alto, 1983; pp 631.
16. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
17. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
18. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
19. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657-1666.
20. Field, M. J.; Bash, P. A.; Karplus, M. J. Comp. Chem. 1990, 11, 700-733.
21. Gao, J.; Xio, X. Science 1992, 258, 631-635.
22. Luzhkov, V.; Warshel, A. J. Comput. Chem. 1992, 13, 199-213.
23. Thompson, M. A. J. Am. Chem. Soc. 1995, 117, 11341-11344.
24. Thompson, M. A. J. Phys. Chem. 1996, 100, 14492-14507.
25. Bakowies, D.; Thiel, W. J. Phys. Chem. 1996, 100, 10580-10594.
26. Monard, G.; Loos, M.; Théry, V.; Baka, K.; Rivail, J.-L. Int. J. Quant. Chem. 1996, 58, 153-159.
27. Stanton, R. V.; Hartsough, D. S.; Merz, K. M., Jr. J. Comput. Chem. 1994, 16, 113-128.
28. Wesolowski, T. A.; Warshel, A. J. Phys. Chem. 1993, 97, 8050-8053.
29. Wei, D.; Salahub, D. R. J. Chem. Phys. 1994, 101, 7633-7642.
30. Tuñón, I.; Martins-Costa, M. T. C.; Milloy, C.; Ruiz-López, M. F.; Rivail, J.-L. J. Comput. Chem. 1996, 17, 19-29.
31. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718-730.
32. Stanton, R. V.; Little, L. R.; Merz, K. M., Jr. J. Phys. Chem. 1995, 99, 17344-17348.
33. Assfeld, X.; Rivail, J.-L. Chem. Phys. Lett. 1996, 263, 100-106.
34. Jorgensen, W. L.; Duffy, E. M.; Severance, D. L.; Blake, J. F.; Jones-Hertzog, D. K.; Lamb, M. L.; Tirado-Rives, J. In Biomolecular Structure and Dynamics: Recent Experimental and Theoretical Advances; Vergoten, G., Ed.; to be published in NATO ASI Ser., 1997.
35. Bash, P. A.; Field, M. J.; Davenport, R. C.; Petsko, G. A.; Ringe, D.; Karplus, M. Biochemistry 1991, 30, 5826-5832.
36. Merz, K. M., Jr.; Banci, L. J. Phys. Chem. 1996, 100, 17414-17420.
37. Merz, K. M., Jr.; Banci, L. J. Am. Chem. Soc. 1997, 119, 863-871.
38. Hartsough, D. S.; Merz, K. M., Jr. J. Phys. Chem. 1995, 99, 11266-11275.
39. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899-4907.
40. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4907-4917.
41. Stewart, J. J. P. J. Comp. Chem. 1989, 10, 209-220.
42. Stewart, J. J. P. J. Comp. Chem. 1989, 10, 221-264.
43. Stewart, J. J. P. J. Comp. Chem. 1991, 12, 320-341.
44. Yang, W.; Lee, T.-S. J. Chem. Phys. 1995, 103, 5674-5678.
45. Dixon, S. L.; Merz, K. M., Jr. J. Chem. Phys. 1996, 104, 6643-6649.
46. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem. Phys. Lett. 1994, 230, 8-16.
47. Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230-252.
48. Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765-784.
49. Gao, J. J. Phys. Chem. 1992, 96, 537-540.
50. Stanton, R. V.; Hartsough, D. S.; Merz, K. M., Jr. J. Phys. Chem. 1993, 97, 11868-11870.
51. Marrone, T. J.; Hartsough, D. S.; Merz, K. M., Jr. J. Phys. Chem. 1994, 98, 1341-1343.
52. Dixon, S. L.; Merz, K. M., Jr. J. Chem. Phys. 1997, 107, 879-893.
53. Alagona, G.; Ghio, C.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 98 55-9862.