An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution
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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.
KeywordsSolvent effects QM/MM methods ASEP/MD Xylopyranose Anomeric effect
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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).