Static and Dynamic Correlations in Binary and Ternary Mixtures of TMAO, Urea, and Water

URN to cite this document:: urn:nbn:de:bvb:355-epub-776519
DOI to cite this document:: 10.5283/epub.77651

Hölzl, Christoph ; Horinek, Dominik

License: Creative Commons Attribution 4.0
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Date of publication of this fulltext: 04 Sep 2025 14:30

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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 ...