Hostname: page-component-586b7cd67f-l7hp2 Total loading time: 0 Render date: 2024-11-25T15:33:25.094Z Has data issue: false hasContentIssue false
  • English
  • Français

First Principles Simulations of Glucose in Aqueous Solution

Published online by Cambridge University Press:  15 February 2011

C. Molteni  and
M. Parrinello
C. Molteni
Affiliation:
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)
M. Parrinello
Affiliation:
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)
Get access

Abstract

We present an application of first principles molecular dynamics simulations, based on the Car-Parrinello method, to the study of the properties of glucose in aqueous solution. By treating both solute and solvent quantum-mechanically, we provide a reliable description of the hydrogen bonds, which determine the water structure around the glucose. These results show the power of our technique in describing biologically relevant problems, where an accurate microscopic description is essential.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 489: Symposium K – Materials Science of the Cell , 1997 , 67
Copyright
Copyright © Materials Research Society 1998

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Parrinello, M., Solid State Communications 102, 107 (1997).Google Scholar
[2] Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
[3] Hutter, J., Carloni, P. and Parrinello, M., J. Am. Chem. Soc. 118, 8710 (1997).Google Scholar
[4] Rovira, C., Ballone, P. and Parrinello, M., Chem. Phys. Lett. 271, 247 (1997); C. Rovira, K.Kunc, J.Hutter, P.Ballone and M.Parrinello, J. Phys. Chem. A 101, 8914 (1997).Google Scholar
[5] Angyal, S.J, Angew. Chem. 81, 172 (1969); S.J.Angyal, Angew. Chem., Int. Ed. Engl. 8, 157 (1969).Google Scholar
[6] Nishida, Y., Ohrui, H. and Meguro, H., Tetrahedron Lett. 25, 1575 (1984); Y.Nishida, H. Hori, H.Ohrui and H.J.Meguro, Carbohydr. Chem. 7, 239 (1988).Google Scholar
[7] Ha, S., Gao, J., Tidor, B., Brady, J.W., Karplus, M., J. Am. Chem. Soc. 113, 1553 (1991).Google Scholar
[8] Glennon, T.M., Zheng, Y.-J., Grand, S.M.Le, Shutzberg, B.A. and Merz, K.M., J. Comput. Chem. 15, 1019 (1994).Google Scholar
[9] Brady, J.W., J. Am. Chem. Soc. 111, 5155 (1989).Google Scholar
[10] van Eijck, B.P., Kroon-Batenburg, L.M.J. and Kroon, J., J. Mol. Structure 237, 315 (1990).Google Scholar
[11] van Eijck, B.P., Hooft, R.W.W. and Kroon, J., J. Phys. Chem. 97, 12093 (1993).Google Scholar
[12] Leroux, B., Bizot, H., Brady, J.W. and Tran, V., Chem. Phys. 216, 349 (1997).Google Scholar
[13] Schmidt, R.K., Karplus, M. and Brady, J.W., J. Am. Chem. Soc. 118, 541 (1996).Google Scholar
[14] Liu, Q., Brady, J.W., J. Am. Chem. Soc. 118, 12276 (1996).Google Scholar
[15] Cramer, C.J. and Truhlar, D.G., J. Am. Chem. Soc. 115, 5745 (1993).Google Scholar
[16] Cramer, C.J., Truhlar, D.G. and French, A.D., Carbohydrate Res. 298, 1 (1997).Google Scholar
[17] Maddox, J., Nature 364, 669 (1993).Google Scholar
[18] Sprik, M., Hutter, J. and Parrinello, M., J. Chem. Phys. 105, 1142 (1996).Google Scholar
[19] Marx, D., Sprik, M. and Parrinello, M., Chem. Phys. Lett. 273, 360 (1997).Google Scholar
[20] Molteni, C. and Parrinello, M., J. Am. Chem. Soc. 120, 2168 (1998).Google Scholar
[21] Galli, G. and Parrinello, M. in Computer Simulations in Materials Science, edited by Pontikis, V. and Meyer, M., (Kluwer, Dordrecht 1991); M.C.Payne, M.P.Teter, D.C.Allan, T.A. Arias and J.D.Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); G.Galli and A.Pasquarello, in Computer Simulations in Chemical Physics, edited by M.P.Allen and D.J. Tildesley (Kluwer, Dordrecht 1993).Google Scholar
[22] Molteni, C. and Parrinello, M., Chem. Phys. Lett. 275, 409 (1997).Google Scholar
[23] Chu, S.C.C. and Jeffrey, G.A., Acta Cryst. B 24, 830 (1968); E.Hough, S.Neidle, D. Rogers, D. and P.G.H.Troughton, Acta Cryst. B 29, 365 (1973); G.M.Brow and H.A.Levy, Science 147, 1038 (1965); G.M.Brown and H.A.Levy, Acta Cryst. B 35, 656 (1979).Google Scholar
[24] Trouiller, N. and Martins, J.L., Phys. Rev. B 43, 1993 (1991).Google Scholar
[25] Becke, A.D., Phys. Rev. A 38, 3098 (1988).Google Scholar
[26] Lee, C., Yang, W. and Parr, R.C., Phys. Rev. B 37, 785 (1988).Google Scholar
[27] Barrows, S.E., Dulles, F.J., Cramer, C.J., French, A.D. and Truhlar, D.G., Carbohydr. Res. 276, 219 (1995).Google Scholar
[28] Polavarapu, P.L. and Edwig, C.S., J. Comp. Chem. 13, 1255 (1992).Google Scholar
[29] Kabayama, M.A. and Patterson, D., Can. J. Chem.M 36, 563 (1958); A.Suggett, in Water: A Comprehensive Treatise vol. 4, edited by F. Frank (Plenum New York 1975), pp 519–567.Google Scholar