Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.
Institute of Chemical Reaction Engineering, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.
Molecules. 2024 Feb 2;29(3):703. doi: 10.3390/molecules29030703.
Deep eutectic solvents (DESs) have recently gained increased attention for their potential in biotechnological applications. DESs are binary mixtures often consisting of a hydrogen bond acceptor and a hydrogen bond donor, which allows for tailoring their properties for particular applications. If produced from sustainable resources, they can provide a greener alternative to many traditional organic solvents for usage in various applications (e.g., as reaction environment, crystallization agent, or storage medium). To navigate this large design space, it is crucial to comprehend the behavior of biomolecules (e.g., enzymes, proteins, cofactors, and DNA) in DESs and the impact of their individual components. Molecular dynamics (MD) simulations offer a powerful tool for understanding thermodynamic and transport processes at the atomic level and offer insights into their fundamental phenomena, which may not be accessible through experiments. While the experimental investigation of DESs for various biotechnological applications is well progressed, a thorough investigation of biomolecules in DESs via MD simulations has only gained popularity in recent years. Within this work, we aim to provide an overview of the current state of modeling biomolecules with MD simulations in DESs and discuss future directions with a focus for optimizing the molecular simulations and increasing our fundamental knowledge.
深共晶溶剂（DESs）因其在生物技术应用中的潜力而受到越来越多的关注。DESs 是由氢键受体和氢键供体组成的二元混合物，允许根据特定应用定制其性质。如果由可持续资源生产，它们可以为许多传统有机溶剂提供更环保的替代品，用于各种应用（例如，作为反应环境、结晶剂或储存介质）。为了在这个庞大的设计空间中进行导航，了解生物分子（例如酶、蛋白质、辅因子和 DNA）在 DESs 中的行为以及其各个成分的影响至关重要。分子动力学（MD）模拟提供了一种强大的工具，可以在原子水平上理解热力学和输运过程，并深入了解其基本现象，而这些现象可能无法通过实验获得。尽管对各种生物技术应用的 DESs 的实验研究已经取得了很大进展，但近年来，通过 MD 模拟对 DESs 中的生物分子进行全面研究才刚刚流行起来。在这项工作中，我们旨在提供一个概述，介绍当前在 DESs 中使用 MD 模拟对生物分子进行建模的现状，并讨论未来的方向，重点是优化分子模拟并增加我们的基础知识。
