Abstract
Simple empirical potentials have been used to calculate hydration sites of C5, C7eq. and αR conformers of Ac-L-Ala-NHMe. The formation of specific water bridges connecting two peptide groups are then displayed. The coexistence of individual sites and of water bridges have been then analyzed for a tetrapeptide: Ac-L-Thr-L-Thr-L-Ser-LAsp. NHMe folded into a β-turn I and for a cyclic dipeptide c(L-Thr-L-His). Side chain — side chain, side chain — backbone and backbone — backbone single or double water bridges, are proposed to be specific modes of hydration of peptides, which are not necessarily maintened in optimized configurations of the first hydration shells. The present structural aspects of hydration will serve for further static and dynamic studies of peptides conformations in crystals and in solution.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
Rossky, P.J., Karplus, M., and Rahman, A.: 1979, Biopolymers 18, pp.825–854.
Rossky, P.J., and Karplus, M.: 1979, J. Am. Chem. Soc. 101, pp. 1913–1937.
Hagler, A.T., Moult, J., and Osguthorpe, D.J.: 1980, Biopolymers 19, pp.395–418.
Hagler, A.T., Osguthorpe, D.J., and Robson, B.: 1980, Science 208, pp.599–601.
For a review see: Environmental effects on molecular structure and properties, Pullman, B., ed.: 1976, Reidel, D., Dordrecht.
Pullman, A., and Pullman, B.: 1975, Quart. Rev. Biophysics 7, pp. 505–566.
Langlet, J., Claverie, P., Pullman, B., and Piazzola, D.: 1979, Int. J. Quantum Chem.: Quantum Biol. Symposium 6, pp.409–437 and references therein.
Pullman, A., Alagona, G., and Tomasi, J.: 1974, Theor. Chim. Acta 33, pp.87–80.
Scheiner, S., and Kern, C.W.: 1977, J. Am. Chem. Soc. 99, pp. 7042–7050.
Del Bene, J.E.: 1978, J. Am. Chem. Soc. 100, pp. 1387–1394.
Hinton, J.F., and Harpool, R.D.: 1977, J. Am. Chem. Soc. 99, pp. 349–353.
Vovelle, F., and Ptak, M.: 1979, Int. J. Peptide Protein Res. 13, pp.435–446 and references therein.
Cotrait, M., Ptak, M., Busetta, B., and Heitz, A.: 1976, J. Am. Chem. Soc. 98, pp.1073–1076.
Ptak, M., Dreux, M., and Heitz, A.: 1978, Biopolymers 17, pp. 1129–1148.
Genest, M., and Ptak, M.: 1978, Int. J. Peptide Protein Res. 11, pp.194–208.
Genest, M., Vovelle, F., Ptak, M., Maigret, B., and Premilat, S.: 1980, J. Theor. Biol. 87, pp.71–84.
Birktoft, J.J., and Blow, D.M.: 1972, J. Mol. Biol. 68, pp.187–240.
Rowlinson, J.S.: 1951, Trans. Faraday Soc. 47, pp.120-
Stillinger, F.H., and Rahman, A.: 1974, J. Chem. Phys. 60, pp. 1545–1557.
Vovelle, F., Genest, M., Ptak, M., Maigret, B., and Premilat, S.: 1980, J. Theor. Biol. 87, pp.85–95.
Caillet, J., and Claverie, P.: 1975, Acta Cryst. A31, pp.448–46l.
Wolfenden, R.: 1978, Biochemistry 17, pp.201–204.
Yang, C.-H., Brown, J.N., and Kopple, K.D.: 1979, Int. J. Peptide Protein Res. 14, pp.12–20.
Donohue, J.: 1968, in Structural Chemistry and Molecular Biology, Rich, A., and Davidson, N., ed., W.H. Freeman and Co, San Francisco, pp.443–465.
Iitaka, Y., Nakamura, H., Takada, K., and Takita, T.: 1974, Acta Cryst. B30, pp.2817–2825.
Two selected reviews: Ramachandran, G.N., and Sasisekharan, V.: 1968, Adv. Protein Chem. 23, pp.283–437.
Pullman, B., and Pullman, A.: 1974, Adv. Protein Chem. 28, pp. 347–526.
Madison, V., and Kopple, K.D.: 1980, J. Am. Chem. Soc. 102, pp. 4855–4863.
Ponnuswamy, P.K., and Manavalan, P.: 1976, J. Theor. Biol. 60, pp. 481–486.
Manavalan, P., Ponnuswamy, P.K., and Srinivasan, A.R.: 1977, Biochem. J. 167, pp.171–182.
Vinogradov, S.N.: 1979, Int. J. Peptide Protein Res. 14, pp.281–289.
Karle, J.L., and Duesler, E.: 1977, Proc. Natl. Acad. Sci. N.Y. 74, pp.2602–2606.
Aubry, A., Vitoux, B., Boussard, G., and Marraud, M.: personal communication.
Chou, P.Y., and Fasman, G.D.: 1977, J. Mol. Biol. 115, pp.135–175.
Karle, I.L., Gibson, J.W., and Karle, J.: 1970, J. Am. Chem. Soc. 92, pp.3755–3760.
Hossain, M.B., and Van der Helm, D.: 1978, J. Am. Chem. Soc. 100, pp.5191–5198.
Vovelle, F., Genest, M., and Ptak, M.: to be published. A detailed analysis of H-bonds energies and geometries and of water coordinates will be presented.
For a review see: Franks, F.: 1975, in Water, a comprehensive treatise. Franks, F., ed., Plenum Press, New York, vol.4, chap.I.
Finney, J.L.: 1979, in Water, a comprehensive treatise. Franks, F., ed., Plenum Press, New York, vol.6, pp.47–122.
Romano, S., and Clementi, E.: 1978, Int. J. Quantum Chem. 14, pp. 839–850 and 1980, idem 17, pp.1007–1021.
Englert, A., and Lecierc, M.: this symposium.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1981 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Vovelle, F., Genest, M., Ptak, M., Maigret, B. (1981). Empirical Models of Hydration of Small Peptides. In: Pullman, B. (eds) Intermolecular Forces. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 14. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-7658-1_19
Download citation
DOI: https://doi.org/10.1007/978-94-015-7658-1_19
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-8368-5
Online ISBN: 978-94-015-7658-1
eBook Packages: Springer Book Archive