Hölzl Christoph, Horinek Dominik
Institut für Physikalische und Theoretische Chemie, Universität Regensburg, 93040 Regensburg, Germany.
J Phys Chem B. 2025 Aug 7;129(31):7972-7981. doi: 10.1021/acs.jpcb.5c03841. Epub 2025 Jul 24.
Force field molecular dynamics simulations of aqueous solutions of TMAO and urea are used to investigate the delicate interactions in binary and ternary mixtures of one of the most important osmolyte systems. We explore the effect of the choice of force fields on local interactions and thermodynamics. Fully decomposed dielectric relaxation spectra from simulations are used to interpret existing experimental data and evaluate currently used fitting techniques. We show that many force field combinations describe the potential of mean force between urea and TMAO, but it is more challenging to describe thermodynamic data for the ternary system like activity coefficients.
利用三甲胺 N-氧化物（TMAO）和尿素水溶液的力场分子动力学模拟，研究了最重要的渗透溶质体系之一的二元和三元混合物中的微妙相互作用。我们探讨了力场选择对局部相互作用和热力学的影响。模拟得到的完全分解的介电弛豫谱用于解释现有的实验数据，并评估目前使用的拟合技术。我们表明，许多力场组合描述了尿素和 TMAO 之间的平均力势，但描述三元体系的热力学数据（如活度系数）更具挑战性。
