Neutron Diffraction and Computer Simulation Studies of D-Xylose

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• 作者：Philip E. Mason ; George W. Neilson ; John E. Enderby ; Marie-Louise Saboungi ; and John W. Brady
• 刊名：Journal of the American Chemical Society
• 出版年：2005
• 出版时间：August 10, 2005
• 年：2005
• 卷：127
• 期：31
• 页码：10991 - 10998
• 全文大小：450K
• 年卷期：v.127,no.31(August 10, 2005)
• ISSN：1520-5126

文摘

Neutron diffraction with isotopic substitution (NDIS) experiments and molecular dynamics (MD)simulations have been used to examine the pentose D-xylose in aqueous solution. By specifically labelingD-xylose molecules with a deuterium atom at the nonexchangeable hydrogen position on C4, it was possibleto extract information about the atomic structuring around just that specific position. The MD simulationswere found to give satisfactory agreement with the experimental NDIS results and could be used to helpinterpret the scattering data in terms of the solvent structuring as well as the intramolecular hydroxylconformations. Although the experiment is challenging and on the limit of modern instrumentation, it ispossible by careful analysis, in conjunction with MD studies, to show that the conformation trans to H4 at180 is strongly disfavored, in excellent agreement with the MD results. This is the first attempt to useNDIS experiments to determine the rotameric conformation of a hydroxyl group.