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- Title
An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution.
- Authors
Galván, I. Fdez.; del Valle, F. J. Olivares; Martín, M. E.; Aguilar, M. A.
- 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.
- Subjects
ELECTROSTATICS; MOLECULAR dynamics; DENSITY functionals; SOLVATION; FUNCTIONAL analysis; SOLUTION (Chemistry)
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, Vol 111, Issue 2-6, p196
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-003-0520-9