Molecular dynamics study of effects of temperature and concentration on hydrogen-bond abilities of ethylene glycol and glycerol: implications for cryopreservation.
Molecular dynamics study of effects of temperature and concentration on hydrogen-bond abilities of ethylene glycol and glycerol: implications for cryopreservation.
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DOI：
10.1021/jp111162w
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发表时间：
2011-04
期刊：
影响因子：
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通讯作者：
Lindong Weng;Cong Chen;Jianguo Zuo;Weizhong Li
中科院分区：
文献类型：
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作者：
Lindong Weng;Cong Chen;Jianguo Zuo;Weizhong Li
细胞内水的状态在冷冻保存的所有阶段都很重要。细胞内的水可以被转运出细胞，转移到固相中，或者被细胞质中的冷冻保护剂和蛋白质阻断。本研究的目的是确定乙二醇和甘油水溶液中氢键水的含量。本研究定量评估了温度和浓度对溶液密度和氢键特性的影响。为了实现这些目标，分别在 1 atm、273、285 和 298 K 下对摩尔浓度范围为 1 至 5 m 的乙二醇/水和甘油/水混合物进行了一系列分子动力学模拟。模拟结果表明，温度和浓度对溶液密度有不同的影响。溶质分子形成氢键的水的比例随着摩尔浓度的升高而增加。随着溶液变得更浓，溶质分子与水分子形成氢键的能力减弱。此外，结果表明溶液浓度对氢键特性的影响比温度更大。在相同条件下，甘油分子应该是比乙二醇分子更强的“阻水剂”。这些发现提供了对水溶液中乙二醇和甘油的冷冻保护机制的深入了解，这将为冷冻保存带来好处。
The state of intracellular water is important in all phases of cryopreservation. Intracellular water can be transported out of the cell, transferred into its solid phase, or blocked by cryoprotectants and proteins in the cytoplasm. The purpose of the present study is to determine the amount of hydrogen-bonded water in aqueous ethylene glycol and glycerol solutions. The effects of temperature and concentration on the density and the hydrogen bonding characteristics of the solution are evaluated quantitatively in this study. To achieve these aims, a series of molecular dynamics simulations of ethylene glycol/water and glycerol/water mixtures of molalities ranging from 1 to 5 m are conducted at 1 atm and at 273, 285, and 298 K, respectively. The simulation results show that temperature and concentration have variable effects on solution density. The proportion of the hydrogen-bonded water by solute molecules increases with rising molality. The ability of the solute molecules to hydrogen bond with water molecules weakens as the solution becomes more concentrated. Moreover, it turns out that the solution concentration can influence the hydrogen bonding characteristics more greatly than the temperature. The glycerol molecule should be a stronger "water blocker" than the ethylene glycol molecule corresponding to the same conditions. These findings provide insight into the cryoprotective mechanisms of ethylene glycol and glycerol in aqueous solutions, which will confer benefits on the cryopreservation.