http://www.cnr.it/ontology/cnr/individuo/prodotto/ID166943
The role of water coordination in binary mixtures. A study of two model amphiphilic molecules in aqueous solutions by molecular dynamics and NMR (Articolo in rivista)
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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 (Articolo in rivista) (literal)
- Anno
- 2006-01-01T00:00:00+01:00 (literal)
- Alternative label
Sinibaldi R., Casieri C., Melchionna S., Onori G., Segre A.L., Viel S., Mannina L., De Luca F. (2006)
The role of water coordination in binary mixtures. A study of two model amphiphilic molecules in aqueous solutions by molecular dynamics and NMR
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- Sinibaldi R., Casieri C., Melchionna S., Onori G., Segre A.L., Viel S., Mannina L., De Luca F. (literal)
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Univ Roma La Sapienza, SOFT INFM CNR Res Ctr, I-00185 Rome, Italy; Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy; Univ Aquila, SOFT INFM CNR Res Ctr, I-67010 Laquila, Italy; Univ Aquila, Dipartimento Fis, I-67010 Laquila, Italy; Univ Perugia, SOFT INFM CNR, I-06100 Perugia, Italy; Univ Perugia, Dipartimento Fis, CEMIN, I-06100 Perugia, Italy; CNR, Area Ric, Ist Metodol Chim, I-00016 Rome, Italy; Univ Molise, Dipartimento STAAM, I-86100 Campobasso, Italy (literal)
- Titolo
- The role of water coordination in binary mixtures. A study of two model amphiphilic molecules in aqueous solutions by molecular dynamics and NMR (literal)
- Abstract
- Two binary aqueous mixtures which contain the small amphiphilic molecules TMAO (trimethylamine-N-oxide) and TBA (tert-butyl alcohol) have been investigated by molecular dynamics simulations and NMR chemical shift and self-diffusion measurements. TMAO is an osmolyte, while TBA is a monohydrate alcohol. Both possess bulky hydrophobic groups and polar heads, namely, NO in TMAO and OH in TBA. The hydrophilic/hydrophobic content of these isosteric molecules strongly modulates the structure and dynamics of the hydration shell, which is thought to be responsible for the effects observed on proteins and phospholipids. Simulation results, especially on hydrogen-bond networking, spatial correlations, and self-diffusivity, are consistent with NMR data and agree well with previous numerical studies on similar solutions. The methods employed allow the elucidation of the microscopic features of the solutions. For TBA solutions, the hydration shell is found to have a low density and a large spatial spread, and thus, above the molar fraction of 0.03, reduction of hydrophobic hydration drives self-aggregation of the solute. This effect does not take place in TMAO solutions, where the hydration shell is more compact and stable, maintaining its structure over a wider range of solute concentrations. (literal)
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