Theoretica chimica acta

, Volume 47, Issue 1, pp 59–66 | Cite as

Quantum-mechanical exploration of the properties of the sugar rings

I. Electrostatic molecular potential, hydration and cation binding scheme of C3′-Endo-γ-ribose
  • Hélène Berthod
  • Alberte Pullman
Original Investigations


Theab initio SCF method is used for computing the main electronic properties of the ribose unit of the nucleic acids. The present study is devoted to the ribose in the C3′-endo,gg conformation. The properties investigated include the distribution of the electronic charges, the electrostatic molecular potential around the four oxygens of the unit, the hydration and the Na+ binding schemes studied in the supermolecule approximation. The possibilities of through-water binding of the cation to the sugar are also explored. The predictions of the computation in particular with regard to cation binding to the ribose ring are correlated with recent experimental results.

Key words

C3′-endo ribose Sugar rings, quantum mechanical exploration of ∼ 


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  1. 1.
    Pullman, B., Pullman, A.: Progr. Nucleic Acid Res. Mol. Biol.9, 328 (1969)Google Scholar
  2. 2.
    Pullman, B., Pullman, A.: Advan. Heterocyclic Chem.13, 77 (1971)Google Scholar
  3. 3.
    Kwiatkowski, J. S., Pullman, B.: Advan. Heterocyclic Chem.18, 200 (1975)Google Scholar
  4. 4.
    Pullman, B., Saran, A.: Progr. Nucleic Acids Res. Mol. Biol.18, 216 (1976)Google Scholar
  5. 5.
    Bonaccorsi, R., Pullman, A., Scrocco, E., Tomasi, J.: Theoret. Chim. Acta (Berl.)24, 51 (1972)Google Scholar
  6. 6.
    Bonaccorsi, R., Scrocco, E., Tomasi, J., Pullman, A.: Theoret. Chim. Acta (Berl.)36, 339 (1975)Google Scholar
  7. 7.
    Berthod, H., Pullman, A.: Chem. Phys. Letters32, 233 (1975)Google Scholar
  8. 8.
    Pullman, A., Berthod, H.: Chem. Phys. Letters41, 205 (1976)Google Scholar
  9. 9.
    Port, G. N. J., Pullman, A.: FEBS Letters31, 70 (1973)Google Scholar
  10. 10.
    Pullman, B., Pullman, A., Berthod, H., Gresh, N.: Theoret. Chim. Acta (Berl.)40, 93 (1975)Google Scholar
  11. 11.
    Perahia, D., Pullman, A., Pullman, B.: Theoret. Chim. Acta (Berl.)43, 207 (1977)Google Scholar
  12. 12.
    Pullman, B., Gresh, N., Berthod, H., Pullman, A.: Theoret. Chim. Acta (Berl.)44, 151 (1977)Google Scholar
  13. 13.
    Green, E. A., Rosenstein, R. D., Shiono, R., Abraham, D. J., Trus, B. L., Marsh, R. E.: Acta Cryst.B31, 102 (1975)Google Scholar
  14. 14.
    Roothaan, C. C. J.: Rev. Mod. Phys.23, 69 (1951)Google Scholar
  15. 15.
    Clementi, E., André, J. M., André, M. CL., Klint, D., Hahn, D.: Acta Phys. Sci. Hung.27, 493 (1969)Google Scholar
  16. 16.
    Hehre, F. J., Lathan, W. A., Ditchfield, R., Newton, M. D., Pople, J. A.: Q.C.P.E. Program Nr 236Google Scholar
  17. 17.
    Pullman, A., Brochen, P.: Chem. Phys. Letters34, 7 (1975)Google Scholar
  18. 18.
    Umeyama, H., Morokuma, K.: J. Am. Chem. Soc.98, 4400 (1976)Google Scholar
  19. 19.
    Pullman, A., Berthod, H.: Intern. J. Quantum Chem., Quantum Biol. Symp.4, (1977) in pressGoogle Scholar
  20. 20.
    Pullman, A., Pullman, B.: Quart. Rev. Biophys.7, 505 (1975)Google Scholar
  21. 21.
    Berthod, H., Pullman, A.: Chem. Phys. Letters46, 249 (1977)Google Scholar
  22. 22.
    Rao, S. T., Sundaralingam, M.: J. Am. Chem. Soc.91, 1210 (1969)Google Scholar
  23. 23.
    Shefter, E., Trueblood, K. N.: Acta Cryst.18, 1067 (1965)Google Scholar
  24. 24.
    Cook, W. J., Bugg, C. E.: Biochim. Biophys. Acta389, 428 (1975)Google Scholar
  25. 25.
    Seshadri, T. P., Viswamitra, M. A.: Pramana3, 218 (1974)Google Scholar
  26. 26.
    Sternglatz, H., Subramanian, E., Larey, J. C. Jr., Bugg, C. E.: Biochem.15, 4797 (1976)Google Scholar
  27. 27.
    Seeman, N. C., Rosenberg, J. M., Suddath, F. L., Kim, J. J. P., Rich, A.: J. Mol. Biol.104, 109 (1976)Google Scholar
  28. 28.
    Rosenberg, J. M., Seeman, N. C., Day, R. O., Rich, A.: J. Mol. Biol.104, 145 (1976)Google Scholar

Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • Hélène Berthod
    • 1
  • Alberte Pullman
    • 1
  1. 1.Institut de Biologie Physico-ChimiqueLaboratoire de Biochimie Théorique associé au C.N.R.S.ParisFrance

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