Disaccharide conformational flexibility. II. Molecular dynamics simulations of sucrose.
Disaccharide conformational flexibility. II. Molecular dynamics simulations of sucrose.
复制标题
二糖构象灵活性。
DOI：
10.1002/bip.360290610
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发表时间：
1990
期刊：
影响因子：
2.9
通讯作者：
Brady,JW
中科院分区：
文献类型：
--
作者：
Tran,VH;Brady,JW
Molecular dynamics simulations have been used to study the motions in vacuum of the disaccharide sucrose. Ensembles of trajectories were calculated for each of the five local minimum energy conformations identified in the adiabatic conformational energy mapping of this molecule. The model sucrose molecules were found to exhibit a variety of motions, although the global minimum energy conformation was found to be dynamically stable, and no transitions away from this structure were observed to occur spontaneously. In all but one of these vacuum trajectories, the intramolecular hydrogen bond between residues was maintained, in accord with recent nmr studies of this molecule in aqueous solution. Considerable flexibility of the furanoid ring was found in the trajectories. No “flips” to the opposite puckering for this ring were found in the simulations starting from the global minimum, although such a transition was observed for a trajectory initiated with one of the higher local minimum energy conformations. Overall, the observed structural fluctuations were consistent with the experimental picture of sucrose as a relatively rigid molecule.
