Force field parameters for carbohydrates

Journal of Computational Chemistry

Volumn 17, Issue 4, 1996, Pages 450-468

  Reiling, Stephan ^a   Schlenkrich, Michael ^a   Brickmann, Jürgen ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000997711     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199603)17:4<450::AID-JCC6>3.0.CO;2-T     Document Type: Article

References (31)

1. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comp. Chem., 4, 187 (1983).
2. L. Nilsson and M. Karplus, J. Comp. Chem., 7, 591 (1986).
3. S. Wolfe, Accounts Chem. Res., 5, 102 (1972).
4. S. Pérez and R. H. Marchesaault, Carbohydr. Res., 65, 114 (1978).
5. K. B. Wiberg and M. A. Murcko, J. Am. Chem. Soc., 111, 4821 (1989).
6. A. J. Kirby, In Reactivity and Structure, Concepts in Organic Chemistry, Vol. 15, Springer, Berlin, 1983.
7. (a) L. Dosén-Mićović, D. Jeremić, and N. Allinger, J. Am. Chem. Soc., 105, 1716 (1983);
8. (b) L. Dośen-Mićović, D. Jeremić, and N. Allinger, J. Am. Chem. Soc., 105, 1723 (1983).
9. M. A. Murcko and R. A. DiPaola, J. Am. Chem. Soc., 114, 10010 (1992).
10. S. Reiling, M. Schlenkrich, P. A. Bopp, and J. Brickmann, Journal of Computational Chemistry, accepted.
11. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc., 116, 3892 (1994).
12. M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. Robb, J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol, and J. A. Pople, Gaussian 90, Revision F, Gaussian, Inc., Pittsburgh, PA, 1990.
13. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
14. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
15. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
16. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
17. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
18. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
19. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980); 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980); 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980); + : T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983); *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
20. D. R. Ferrero and J. Hermans, Acta Cryst., A33, 345 (1977).
21. C. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, J. Am. Chem. Soc., 95 (3), 693 (1973).
22. M. Waldherr-Teschner and J. Brickmann, Informationstechnik, 33, 83 (1991).
23. G. Chidichimo, D. Imbardelli, M. Longeri, and A. Saupe, Mol. Phys., 65, 1143 (1988).
24. S. Malekina, B. Ri. Friedmann, N. Abedi, and M. Schwartz, Spectrosc. Lett., 13, 777 (1980).
25. P. I. Nagy, W. J. Dunn III, G. Alagona, and C. Ghio, J. Am. Chem. Soc., 114, 4752 (1992).
26. G. Alagona and C. Ghio, J. Molec. Struct. (THEOCHEM), 254, 287 (1992).
27. J. W. Brady, J. Am. Chem. Soc., 111, 5155 (1989).
28. Y. Nishida, H. Ohrui, and H. Meguro, Tetrahed. Lett., 25, 1575 (1984).
29. S. Vazquez, R. A. Mosquera, M. A. Rios, and C. van Alsenoy, J. Mol. Struct. (THEOCHEM), 188, 95 (1989).
30. L. van den Enden, C. van Alsenoy, J. N. Scarsdale, and L. Schäfer, J. Mol. Struct., 104, 471 (1983).
31. C. van Alsenoy, V. J. Klimkowsky, J. D. Ewbank, and L. Schäfer, J. Mol. Struct., 121, 153 (1985).