Mason P E, Neilson G W, Enderby J E, Saboungi M-L, Brady J W
Department of Food Science, Stocking Hall, Cornell University, Ithaca, New York 14853, USA.
J Phys Chem B. 2005 Jul 14;109(27):13104-11. doi: 10.1021/jp040622x.
Neutron diffraction with isotopic substitution (NDIS) experiments and molecular dynamics (MD) simulations have been used to examine the structuring of solvent around d-glucose in aqueous solution. As expected, no significant tendency for glucose molecules to aggregate was found in either the experiments or the simulation. To the extent that solute pairing does occur as the result of the high concentration, it was found to take place through hydroxyl-hydroxyl hydrogen bonds, in competition with water molecules for the same hydrogen-bonding sites. A detailed analysis of the hydrogen-bonding patterns occurring in the simulations found that the sugar hydroxyl groups are more efficient hydrogen bond donors than acceptors. From the comparison of the MD and NDIS data, it was found that while the modeling generally does a satisfactory job in reproducing the experimental data the force fields may produce sugar rings that are too rigid and thus may require future revisions.
采用同位素取代中子衍射（NDIS）实验和分子动力学（MD）模拟来研究水溶液中d -葡萄糖周围溶剂的结构。正如预期的那样，在实验和模拟中均未发现葡萄糖分子有明显的聚集趋势。在高浓度导致溶质配对的情况下，发现其通过羟基 - 羟基氢键发生，与水分子竞争相同的氢键位点。对模拟中出现的氢键模式进行详细分析发现，糖羟基作为氢键供体比受体更有效。通过比较MD和NDIS数据发现，虽然建模在重现实验数据方面总体表现令人满意，但力场可能会产生过于刚性的糖环，因此未来可能需要进行修正。
