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Theoretical Chemistry Accounts

, Volume 111, Issue 2–6, pp 196–203 | Cite as

An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution

  • I. Fdez. Galván
  • F.J. Olivares del Valle
  • M.E. Martín
  • M.A. Aguilar
Article

Abstract.

We applied the free-energy perturbation method together with the averaged solvent electrostatic potential from molecular dynamics (ASEP/MD) method to study the anomeric equilibrium of d-xylose in aqueous solution. The level of calculation, 6-311G++(2d,2p) basis set and density functional theory, permits one to explain the main characteristics of the anomeric equilibrium of d-xylopyranose: in vacuo, the anomeric effect predominates and the α form is the stabler. In water, solvation leads to the β form being the stabler. A comparison between the performances of the ASEP/MD and polarizable continuum models is also presented.

Keywords

Solvent effects QM/MM methods ASEP/MD Xylopyranose Anomeric effect 

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Notes

Acknowledgments.

This research was sponsored by the Dirección General de Investigación Científica y Técnica (project no. BQU2000-0243) and by the Consejería de Educación Ciencia y Tecnología de la Junta de Extremadura (project no. 2PR01A010).

Copyright information

© Springer-Verlag Berlin Heidelberg 2003

Authors and Affiliations

  • I. Fdez. Galván
    • 1
  • F.J. Olivares del Valle
    • 1
  • M.E. Martín
    • 1
  • M.A. Aguilar
    • 1
  1. 1.Dpto Química-FísicaUniv. de ExtremaduraBadajozSpain

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