Hygroscopic properties of natural oligosaccharides; model development and validation for interactions with water

天然低聚糖的吸湿特性；

• 批准号: 220972260
• 负责人: Dr. Andrea Grafmüller
• 金额: --
• 依托单位: Abteilung Theorie und Bio-Systeme (aufgelöst)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/220972260?language=en
• 关键词: Hygroscopic; properties; natural; oligosaccharides; model

The objective of the project is to determine the water swelling properties of hemicellulose polysaccharides by computer simulations. The high degree of swelling of these molecules enables the generation of reliable actuated movement in plant tissues without requiring cellular activity. Therefore such systems serve as inspiration for the design of adaptive materials and actuators with a wide range of potential applications. To use these properties to full advantage, their molecular origin and structure-function relations ought to be understood. Here we propose to build and validate a computational model for hemicellulose backbone molecules in direct comparison with experiments. Atomistic simulations of small polysaccharides will be employed to gain a concise understanding of local interactions of small polysaccharides with water, its influence on their conformational freedom and the swelling properties. Based on these simulations, a coarse grained (CG) model is to be developed to study swelling properties on larger length and time scales inaccessible to atomistic simulations. The effective model will be created in two stages; (i) conformational properties will be captured by recording potentials of mean force (PMF) for glycosidic linkages, and (ii) to model saccharide-water interactions as accurately as possible in CG resolution, we will employ the force matching procedure that infers optimal CG interactions directly from the atomistic simulations. We propose to combine this with the PMF charts for bonded interactions.

该项目的目的是通过计算机模拟来确定半纤维素多糖的吸水膨胀特性。这些分子的高度膨胀能够在植物组织中产生可靠的驱动运动，而不需要细胞活动。因此，这种系统为设计具有广泛潜在应用的自适应材料和执行器提供了灵感。要充分利用这些性质，必须了解它们的分子来源和结构-功能关系。在这里，我们建议建立并验证半纤维素主链分子的计算模型，直接与实验进行比较。小分子多糖的原子模拟将被用来简明地理解小分子多糖与水的局部相互作用，以及它对其构象自由度和溶胀性质的影响。在这些模拟的基础上，将开发一个粗粒(CG)模型来研究原子模拟无法达到的较大长度和时间尺度上的膨胀特性。有效的模型将分两个阶段建立；(I)构象性质将通过记录糖苷键的平均作用力(PMF)来获取，以及(Ii)为了在CG分辨率中尽可能准确地模拟糖-水相互作用，我们将使用力匹配过程，该过程直接从原子模拟中推断最佳CG相互作用。我们建议将其与键合相互作用的PMF图结合起来。