Department of Electrical and Electronic Engineering, University of Cagliari, 09123 Cagliari, Italy.
Department of Mechanical, Chemical and Materials Engineering, University of Cagliari, 09123 Cagliari, Italy.
Molecules. 2020 Mar 21;25(6):1435. doi: 10.3390/molecules25061435.
The properties of trehalose + water mixtures are studied as a function of mixture composition and temperature using molecular dynamics simulations. As trehalose disaccharide has been proposed for dry preservation purposes, the objective of this work is to analyse the nanoscopic properties of the considered mixtures, in terms of aggregation, clustering, interactions energies, and local dynamics, and their relationships with hydrogen bonding. The reported results allow a detailed characterization of hydrogen bonding and its evolution with mixture composition and thus inferring the effects of trehalose on water structuring providing results to justify the mechanisms of trehalose acting as preservation agent.
使用分子动力学模拟研究了海藻糖+水混合物的性质，作为混合物组成和温度的函数。由于海藻糖二糖已被提议用于干燥保存目的，因此本工作的目的是分析所考虑混合物的纳米特性，包括聚集、聚类、相互作用能和局部动力学，以及它们与氢键的关系。报告的结果允许对氢键及其与混合物组成的演变进行详细的表征，从而推断出海藻糖对水结构的影响，为海藻糖作为保护剂的作用机制提供了依据。
