Performance of the AMBER94, MMFF94, and OPLS-AA force fields for modeling organic liquids

Journal of Physical Chemistry

Volumn 100, Issue 46, 1996, Pages 18010-18013

  Kaminski, George ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000843589     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9624257     Document Type: Article

References (28)

1. (a) Brooks, C. L., III; Pettitt, B. M.; Karplus, M. Adv. Chem. Phys. 1988, 71, 1.
2. (b) Jorgensen, W. L. Acc. Chem. Res. 1989, 22, 184.
3. (c) Kollman, P. A. Chem. Rev. 1993, 93, 2395.
4. See, for example: (a) Burkert, U.; Allinger, N. L. Molecular Mechanics; American Chemical Society: Washington, DC, 1982.
5. (b) Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.
6. (c) Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J. J. Am. Chem. Soc. 1984, 106, 765.
7. (a) Tirado-Rives, J.; Jorgensen, W. L. J. Am. Chem. Soc. 1990, 112, 2773.
8. (b) van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. Engl. 1990, 29, 992.
9. (c) McCammon, J. A. Curr. Opin. Struct. Biol. 1991, 1, 196.
10. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657.
11. (a) Matsuoka, O.; Clementi, E.; Yoshimine, M. J. Chem. Phys. 1976, 64, 1351.
12. (b) For a review, see: Beveridge, D. L.; Mezei, M.; Mehrotra, P. K.; Marchese, F. T.; Ravi-Shanker, G.; Vasu, T.; Swaminathan, S. Adv. Chem. 1983, 204, 297.
13. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
14. 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.
15. Kaminski, G.; Duffy, E. M.; Matsui, T.; Jorgensen, W. L. J. Phys. Chem. 1994, 98, 13083.
16. 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.
17. Beachy, M. D.; Chasman, D.; Murphy, R. B.; Halgren, T. A.; Friesner, R. A. Submitted for publication in J. Am. Chem. Soc.
18. Halgren, T. A.; Nachbar, R. B. J. Comput. Chem. 1996, 17, 587.
19. Halgren, T. A. J. Comput. Chem. 1996, 17, 490, 520, 553, 616.
20. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc., in press.
21. Caldwell, J. W.; Kollman, P. A. J. Phys. Chem. 1995, 99, 6208.
22. Jorgensen, W. L. BOSS Version 3.6; Yale University: New Haven, CT, 1995.
23. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Kollman, P. A. J. Am. Chem. Soc. 1993, 115, 9620.
24. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, UK, 1987.
25. Jorgensen, W. L.; Swenson, C. J. J. Am. Chem. Soc. 1985, 107, 569.
26. Selected Values of Physical and Thermodynamic Properties of Hydrocarbons and Related Compounds. American Petroleum Institute Research Project 44; Carnegie Press: Pittsburgh, PA, 1953. Physical Constants of Hydrocarbons. ASTM Technical Publication No. 109A; American Society for Testing and Materials: Philadelphia, PA, 1963.
27. Riddick, J. A.; Bunger, W. B.; Sakano, T. K. Techniques of Chemistry, Vol II: Organic Solvents, Physical Properties and Methods of Purification, 4th ed.; Wiley: New York, 1986.
28. Lemire, R. J.; Sears, P. G. Top. Curr. Chem. 1978, 74, 45.