Many-Body Potential for Molecular Interactions

Journal of the American Chemical Society

Volumn 110, Issue 21, 1988, Pages 6984-6991

  Howard, Allison E ^a   Singh, U Chandra ^b   Billeter, Martin ^c   Kollman, Peter A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b Salk institute for Biological Sciences   (United States)

^c ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33749844281     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00229a009     Document Type: Article

References (31)

1. Pederson, C. J. J. Am. Chem. Soc. 1967, 89, 7017.
2. Kellogg, R. M. In Host Guest Complex Chemistry/Macrocycles, Vogtle, F., Weber, E., Eds.; Springer-Verlag: New York, 1985.
3. Wipff, G.; Weiner, P.; Kollman, P. J. Am. Chem. Soc. 1982, 104, 3249.
4. Warshel, A. J. Phys. Chem. 1979, 83, 1640
5. Lybrand, T. P.; Kollman, P. A. J. Chem. Phys. 1985, 83, 2923.
6. (a) Sharma, R. B.; Kebarle, P. J. Am. Chem. Soc. 1984, 106, 3913. (b) Meot-Ner, M. J. Am. Chem. Soc. 1983, 105, 4912. (c) Hiraoka, K.; Grimsrud, E. P.; Kebarle, P. J. Am. Chem. Soc. 1974, 96, 3359.
7. (a) Singh, U. C.; Weiner, P. K.; Caldwell, J.; Kollman, P. A. Amber 3.0, University of California—San Francisco, 1987. (b) Weiner, P. K.; Singh, U. C.; Kollman, P. A.; Caldwell, J.; Case, D. A. Amber 2.0, University of California—San Francisco, 1985.
8. (a) Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comp. Chem. 1986, 7, 230. (b) 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.
9. Billeter, M.; Howard, A. E.; Kollman, P. A.; Kuntz, I. D., submitted for publication in J. Am. Chem. Soc.
10. Hagler, A.; Euler, E.; Lifson, S. J. Am. Chem. Soc. 1974, 96, 5319.
11. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
12. Singh, U. C.; Kollman, P. A. QCEP 1982, 2, 17.
13. Boggs, J. E.; Altman, M.; Cordell, F. R.; Dai, Y. J. Mol. Struct. 1983, 94, 373.
14. The gas-phase dipole moment of dimethyl ether was determined to be 1.31 D in: Blukis, U.; Kasai, P. H.; Myers, R. J. J. Chem. Phys. 1963, 38, 2753.
15. Rodwell, W. R.; Radom, L. J. Am. Chem. Soc. 1981, 103, 2865.
16. Binkley, J. S.; Frisch, M. J.; DeFrees, D. J.; Rahgavachari, K.; Whiteside, R. A.; Schlegel, H. B.; Fluder, E. M.; Pople, J. A. Gaussian 82; Department of Chemistry, Carnegie-Mellon University: Pittsburgh, PA, 1982.
17. Billeter, M.; Havel, T. F.; Wüthrich, K. J. Comput. Chem. 1987, 8, 132
18. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718.
19. Kang, Y. K. Ph.D. Dissertation, Korea Advanced Institute of Science and Technology, 1983.
20. Applequist, J.; Carl, J. R.; Fung, K.-K. J. Am. Chem. Soc. 1972, 94, 2952.
21. Bovill, M. J.; Chadwick, D. J.; Sutherland, I. O. J. Chem. Soc., Perkin Trans. 2 1980, 1529.
22. Groth, P. Acta Chem. Scand., Ser. A 1978, A32, 279.
23. Anet, F. A. L.; Krane, J.; Dale, J.; Daasvatn, K.; Kristiansen, P. O. Acta Chem. Scand. 1973, 27, 3395.
24. Dunitz, J. D.; Seiler, P. Acta Crystallogr., Sect. B: Struct. Crys tallogr. Cryst. Chem. 1974, B30, 2739.
25. Lundgren, J. O.; Olovson, I. Acta Crystallogr. 1967, 23, 966.
26. Nagano, O.; Kobayashi, A.; Sasaki, Y. Bull. Chem. Soc. Jpn. 1978, 51, 790.
27. (a) Grimsrud, E. P.; Kebarle, P. J. Am. Chem. Soc. 1973, 95, 7939. (b) Meot-Ner, M. J. Am. Chem. Soc. 1978, 100, 4694. (c) Taylor, R.; Kennard, O. J. Am. Chem. Soc. 1982, 104, 5063.
28. Hirao, K.; Sano, J.; Yamabe, S. Chem. Phys. Lett. 1982, 87, 181.
29. Aue, D. H.; Bowers, M. T. In Gas Phase Ion Chemistry; Bowers, M. T., Ed.; Academic: New York, 1979; Vol. 2.
30. (a) Sharma, R. B.; Blades, A. T.; Kebarle, P. J. Am. Chem. Soc. 1984, 106, 510. (b) Meot-Ner, M. J. Am. Chem. Soc. 1983, 105, 4906.
31. Jorgensen, W.; Chandresekhar, J.; Madura, J.; Impey, R.; Klein, M. J. Chem. Phys. 1983, 79, 926.