Aida M, Sugawara Y, Oikawa S, Umemoto K
Biophysics Division, National Cancer Center Research Institute, Tokyo, Japan.
Int J Biol Macromol. 1995 Jun;17(3-4):227-35. doi: 10.1016/0141-8130(95)92690-r.
Molecular dynamics (MD) simulations of methyl N,N'-diacetyl-beta-D-chitobioside (GlcNAc beta-(1-->4)GlcNAc beta-OMe) have been performed both in vacuo and in aqueous solution with the explicit inclusion of the solvent water molecules. The beta-(1-->4) glycosidic linkage fluctuates considerably, over a range of +/- 10 degrees, in each of the MD simulations in vacuo and in aqueous solution. The intra- and inter-residue hydrogen bonds in vacuo are replaced by intermolecular hydrogen bonds with the solvent water molecules in aqueous solution. Multiple conformations (gg and gt) exist for the exocyclic hydroxymethyl groups. The results of the MD simulations are compared with those of 1H-1H nuclear Overhauser effect measurements.
已在真空和水溶液中对N，N'-二乙酰基-β-D-壳二糖甲酯（GlcNAcβ-(1→4)GlcNAcβ-OMe）进行了分子动力学（MD）模拟，明确包含了溶剂水分子。在真空和水溶液中的每个MD模拟中，β-(1→4)糖苷键在±10度范围内有相当大的波动。真空中的残基内和残基间氢键在水溶液中被与溶剂水分子的分子间氢键所取代。环外羟甲基存在多种构象（gg和gt）。将MD模拟结果与1H-1H核Overhauser效应测量结果进行了比较。
