Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

中文翻译：

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使用分子动力学模拟探索生物分子、冷冻保护剂和水的动力学和结构：对生物稳定和生物保存的影响。

生物材料的成功稳定和保存通常利用低温和脱水来阻止分子运动。冷冻保护剂通常用于帮助生物实体抵御寒冷或干燥引起的物理化学和机械应力。生物分子、冷冻保护剂和水之间的分子相互作用从根本上决定了保存的结果。使用经验方法优化分析通常在结构和时间分辨率方面受到限制，而经典分子动力学模拟可以提供对决定宏观行为的单个分子的原子级结构和相互作用的具有成本效益的一瞥。生物分子、冷冻保护剂的计算研究，和水为开发新的冷冻保护剂和优化保存方法提供了宝贵的见解。我们描述了这些复杂系统的分子模拟技术的快速发展状态，总结了分子尺度的保护和稳定机制，并讨论了推动该领域持续创新的挑战。