Theoretical Chemistry, Ruhr University Bochum, 44801 Bochum, Germany.
J Phys Chem B. 2022 May 26;126(20):3619-3631. doi: 10.1021/acs.jpcb.2c01088. Epub 2022 May 9.
Water is essential for the structure, dynamics, energetics, and thus the function of biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the solvation-related driving forces of biomolecular processes, such as the enthalpy and entropy contributions to the underlying free-energy landscape. In this Perspective, we discuss recent developments and applications of computational methods that provide a spatially resolved map of hydration thermodynamics in biomolecular systems and thus yield atomic-level insights to guide the interpretation of experimental observations. An emphasis is on the challenge of quantifying the hydration entropy, which requires characterization of both the motions of the biomolecules and of the water molecules in their surrounding.
水对于生物分子的结构、动力学、能量学，以及功能都是至关重要的。要在微观细节层面上揭示生物分子过程中与溶剂化相关的驱动力的作用，例如对基础自由能景观的焓和熵的贡献，这是一个巨大的挑战。在本观点中，我们讨论了计算方法的最新进展和应用，这些方法提供了生物分子系统中溶剂化热力学的空间分辨图谱，从而提供了原子级别的见解来指导对实验观测结果的解释。我们重点讨论了量化溶剂化熵的挑战，这需要对生物分子和其周围水分子的运动进行特征化。
