Hoelzl, Christoph and Horinek, Dominik (2025) Static and Dynamic Correlations in Binary and Ternary Mixtures of TMAO, Urea, and Water. JOURNAL OF PHYSICAL CHEMISTRY B, 129 (31). pp. 7972-7981. ISSN 1520-6106, 1520-5207
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TRIMETHYLAMINE-N-OXIDE; MOLECULAR-DYNAMICS; DIELECTRIC-RELAXATION; FORCE-FIELD; HYDROSTATIC-PRESSURE; X-RAY; MECHANISM; PROTEINS; DENATURATION; SOLVATION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 16 Jun 2026 08:35 |
| Last Modified: | 16 Jun 2026 08:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/66051 |
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