Fluctuating hydration structure around nanometer-size hydrophobic solutes: I. Caging and drying around C60 and C60H60 spheres

Article Abstract:

The hydration structure around nanometer-size hydrophilic solutes is studied with molecular dynamics simulation by taking aqueous solutions of C60 and C60H60 spheres as examples. It is found that the fluctuating caging and drying between solutes affect the hydrophobic interaction and dynamical behaviors of solutes.

Carbon compounds

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The role of water coordination in binary mixtures. A study of two model amphiphilic molecules in aqueous solutions by molecular dynamics and NMR

Article Abstract:

Two binary aqueous mixtures containing small amphiphilic molecules TMAO (trimethylamine-N-oxide) and TBA (tert-butyl alcohol) are investigated. TMAO is osmolyte while TBA is a monohydrate alcohol and both possess bulky hydrophobic groups and polar heads namely, NO, in TMAO and OH in TBA.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Industrial Organic Chemicals, Methylamines, Tertiary Butanols, Butanol, Tertiary butyl alcohol

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Molecular dynamics study of the inclusion of cholesterol into cyclodextrins

Article Abstract:

The interaction of three cyclodextrins (CDs) with cholesterol is examined in aqueous solution using molecular dynamics (MD) simulations. The results demonstrate the association of cholesterol and CDs follows two possible binding modes.

Cholesterol, Cyclodextrins, Atomic properties

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