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首页> 外文期刊>繊維学会誌 >Molecular Dynamics Simulation for β-1,3-D-Glucan in Aqueous Solutions : Attachment of One Side Chain Induces an Entire Structural Change
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Molecular Dynamics Simulation for β-1,3-D-Glucan in Aqueous Solutions : Attachment of One Side Chain Induces an Entire Structural Change

机译：β-1,3-D-葡聚糖在水溶液中的分子动力学模拟：一侧链的附着引起整个结构的变化

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摘要

β-1,3-D-glucans form a right-handed 61 triple helix in water, and some of them have side chains, generally, consisting of β-1,6-glucose. Since the side chains can provide hydrophilicity to the molecule, the conformation and other physical properties can be drastically changed by introducing the side chain. To understand the side chain effect from the molecular level, we attached one β-l,6 side chain to a β-1,3-D-glucan main chain consisting of 19 D-glucose units, and carried out molecular dynamics (MD) simulations in water. The calculation showed that the attachment of the side chain induced the change of helical pitch, hydrogen bonding type, and the bending of the main chain for β-1,3-D-glucan structure. The water molecules neighboring the side chain were bound with hydrogen bonds rather tightly and the mobility was more reduced than that of other water molecules.
机译：β-1,3-D-葡聚糖在水中形成右旋61三螺旋，其中一些具有侧链，通常由β-1,6-葡萄糖组成。由于侧链可以为分子提供亲水性，因此可以通过引入侧链来彻底改变构象和其他物理性质。为了从分子水平了解侧链效应，我们将一个β-1,6侧链连接到由19个D-葡萄糖单元组成的β-1,3-D-葡聚糖主链上，并进行了分子动力学（MD）在水中模拟。计算表明，对于β-1,3-D-葡聚糖结构，侧链的附着引起了螺距，氢键类型的变化以及主链的弯曲。侧链附近的水分子与氢键紧密结合，其迁移率比其他水分子降低。

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