An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution |
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Authors: | I Fdez Galván FJ Olivares del Valle ME Martín MA Aguilar |
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Institution: | (1) Dpto Química-Física, Univ. de Extremadura, Avda de Elvas s/n, 06071 Badajoz, Spain |
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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 form is the stabler. In water, solvation leads to the form being the stabler. A comparison between the performances of the ASEP/MD and polarizable continuum models is also presented.Contribution to the Jacopo Tomasi Honorary Issue |
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Keywords: | Solvent effects QM/MM methods ASEP/MD Xylopyranose Anomeric effect |
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