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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Hydrodynamic volume of trehalose and its water uptake mechanism
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Hydrodynamic volume of trehalose and its water uptake mechanism

机译：海藻糖的流体动力学体积及其水吸收机理

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Trehalose ability to preserve water in biology has spawned research on this special disaccharide and its solutions. Trehalose unlike any other disaccharide, tend to mix with almost any amount of water. In water, Trehalose forms a hydrodynamic volume with bound waters (both coordination water and semicircular heterogeneities), capable of perturbing the very nature of normal bulk water. Switching of the two major conformational forms, defined by their helicities (i, i-H2O with lower helicity and ii, ii-H2O with higher helicity), were closely examined, using DFT/B3LYP- 6-311 + G** level of theory, along with molecular dynamic (MD) calculations in aqueous media. Patterns in radial distribution functions (RDF) confirmed semicircular heterogeneities, including spines of water (rows of slow water molecules), in Trehalose hydration shell. Dynamics of Trehalose conformational switch and its coordination water are coupled to dynamics of these spines of water, which are themselves coupled to dynamics of the rest of Trehalose hydration shell waters. Like seamless cogwheels such energy cascade links the upstream slow dynamics of spines to the downstream collective bulk water dynamics. This lubricates Trehalose conformational switch through coordination water uptake, for which we proposed a mechanism here. We show how the coupling between Trehalose and bound waters in its hydrodynamic volume encompass both function and dynamic of the molecule and its hydration shell. Further simulations are needed to see how this ability is related to the evading and percolating nature of cryoprotectant water, also reported for the self-coordinating jelly behavior of biological water.
机译：保护生物学水中水的海藻糖能力为该特殊二糖及其解决方案产生了研究。海藻糖与任何其他二糖不同，往往与几乎任何水混合。在水中，海藻糖形成具有结合水（配位水和半圆形异质性）的流体动力学体积，能够扰乱普通散装水的本质。使用DFT / B3LYP-6-311 + G **级别地检查由其螺旋（I，I-H2O，具有较高肝脏的I-H2O，I-H2O，I-H2O，II-H2O，II-H2O，II-H2O，II-H2O，II-H2O具有更高的螺旋性），使用DFT / B3LYP-6-311 + G **理论，以及水性介质中的分子动力学（MD）计算。在海藻糖水合壳中，径向分布函数（RDF）中的图案确认了半圆形异质性，包括水（慢水分子的行）脊柱，在海藻糖水合壳中。海藻糖构象开关的动态及其协调水与这些水刺的动态相连，它们本身与海藻糖水合壳水的其余部分的动态相连。与无缝齿轮这样的能源级联相同，将刺的上游缓慢动态联系在下游集体散装水动态。这通过协调水吸收润滑海藻糖构象开关，我们在此提出了一种机制。我们展示了海藻糖和结合水之间的耦合如何在其流体动力学体积中包含分子的功能和动态及其水合壳。需要进一步模拟，以了解这种能力如何与冷冻保护水的疏散和渗透性质有关，还报告了生物水的自协调果冻行为。

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