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Theoretical studies of molecular conformation. II: Application of the SIBFA procedure to molecules containing carbonyl and carboxylate oxygens and amide nitrogens

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Abstract

The SIBFA procedure (Sum of Interactions Between Fragments computedAb initio, Ref [1]) is extended to the study of the conformational behavior of representative molecules containing amide nitrogens and carbonyl and carboxylate oxygens. The molecules studied are C- and N-ethylammonium formamide, C- and N-ethanol-formamide, ethylammonium formate and ethanolformate. The cases investigated include interactions of the types which occur between functional groups in proteins or ionophores. The accuracy of the procedure, assessed by comparing the results to those of correspondingab initio SCF computations, is very satisfactory. An application of the procedure to study the conformation of the glycyl and alanyl dipeptides as a function of the backbone torsional angles φ and ψ is presented.

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References

  1. Gresh, N., Claverie, P., Pullman, A.: Theoret. Chim. Acta (Biol.)66, 1 (1984)

    Google Scholar 

  2. Gresh, N., Claverie, P., Pullman, A.: Int. J. Quantum Chem., Symp.13, 243 (1979)

    Google Scholar 

  3. Clementi, E., Raimondi, D.: J. Chem. Phys.38, 2686 (1963)

    Google Scholar 

  4. Gresh, N., Pullman, B.: Biochim. Biophys. Acta625, 356 (1980)

    Google Scholar 

  5. Avignon, M., Huong, P., Lascombe, J., Marraud, M., Neel, J.: Biopolymers8, 69 (1969)

    Google Scholar 

  6. Marraud, M., Neel, J., Avignon, M., Huong, P.: J. Chim. Phys.67, 959 (1970)

    Google Scholar 

  7. Cung, M., Marraud, M., Neel, J.: in Conformation of biological molecules and polymers, the 5th Jerusalem Symposium in Quantum Chemistry and Biochemistry, Bergmann, E., Pullman, B. Eds. New York: Academic Press 1973

    Google Scholar 

  8. Burgess, A., Scheraga, H.: Biopolymers12, 2177 (1973)

    Google Scholar 

  9. Pullman, A., Berthod, H.: Compt. Rend. Acad. Sci. Paris,277, 2077 (1973)

    Google Scholar 

  10. Shipman, L., Christoffersen, R.: J. Am. Chem. Soc. USA95, 1408 (1973)

    Google Scholar 

  11. Robson, B., Hillier, I., Guest, M.: J. Chem. Soc. (Faraday Trans. II)74, 1311 (1978)

    Google Scholar 

  12. Hillier, I., Robson, B.: J. Theor. Biol.76, 83 (1979)

    Google Scholar 

  13. Peters, D., Peters, J.: J. Mol. Struct.85, 107 (1981)

    Google Scholar 

  14. Schäfer, L., Van Alsenoy, C., Scarsdale, J.: J. Chem. Phys.76, 1439 (1982)

    Google Scholar 

  15. Scarsdale, J. Van Alsenoy, C. Klimkowski, V., Schäfer, L., Momany, F.: J. Am. Chem. Soc. USA105, 3438 (1983)

    Google Scholar 

  16. Pullman, B., Pullman, A.: Adv. Protein Chem.28, 347 (1974), and references therein

    Google Scholar 

  17. Vasquez, M., Nemethy, G., Scheraga, H.: Macromolecules16, 1043 (1983)

    Google Scholar 

  18. Weiner, S., Kollman, P., Case, D., Chandra Singh, V., Ghio, C., Alagona, G., Profeta, Jr., S., Weiner, P.: J. Am. Chem. Soc. USA106, 765 (1984)

    Google Scholar 

  19. Perricaudet, M., Pullman, A.: Int. J. Peptide and Protein Res.5, 99 (1973)

    Google Scholar 

  20. Hagler, A., Leiserowitz, L., Tuval, M.: J. Am. Chem. Soc. USA98, 4600 (1976)

    Google Scholar 

  21. Etchebest, C., Pullman, A.: FEBS Letters170, 191 (1984)

    Google Scholar 

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Gresh, N., Pullman, A. & Claverie, P. Theoretical studies of molecular conformation. II: Application of the SIBFA procedure to molecules containing carbonyl and carboxylate oxygens and amide nitrogens. Theoret. Chim. Acta 67, 11–32 (1985). https://doi.org/10.1007/BF00555018

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  • DOI: https://doi.org/10.1007/BF00555018

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