ArticleThe journal of physical chemistry. B2025
Static and Dynamic Correlations in Binary and Ternary Mixtures of TMAO, Urea, and Water.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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.
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