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| http://dx.doi.org/10.1073/pnas.97.23.12391 | DOI Listing |
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Microscopic Heterogeneity Driven by Molecular Aggregation and Water Dynamics in Aqueous Osmolyte Solutions.
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Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea.
Water dynamics are investigated in binary osmolyte-water mixtures, exhibiting a microscopic heterogeneity driven by molecular aggregation, on the basis of molecular dynamics (MD) simulation studies. The protecting osmolyte TMAO molecules in solution are evenly dispersed without the formation of noticeable osmolyte aggregates, while the denaturant TMU molecules aggregate readily, generating microscopic heterogeneity in the spatial distribution of component molecules in TMU-water mixtures. A combined study of MD simulation with graph theoretical analysis and spatial inhomogeneity measurement with -values in the two osmolyte solutions revealed that the translational and rotational motions of water in the microheterogeneous environment of TMU-water mixtures are less hindered than those in the homogeneous media of TMAO-water mixtures.
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