RESUMEN
We show that ethanol can induce the formation of water-permeable defects in model membranes of skin, providing a fresh perspective on ethanol as a membrane modulator. We rationalise our findings in terms of the chemical nature of ethanol, i.e., a combination of its hydrogen bonding propensity and amphiphilic character.
Asunto(s)
Etanol/química , Membrana Dobles de Lípidos/química , Piel/química , Agua/química , Enlace de Hidrógeno , Modelos Moleculares , Simulación de Dinámica MolecularRESUMEN
Molecular dynamics simulations are used to explore the encapsulation behaviour of reversible cyclic peptides when adsorbed onto single-walled carbon nanotubes (CNTs) in aqueous solution. Our findings suggest that CNT encapsulation via cyclisation of a single peptide chain is relatively less likely, compared with encapsulation via two-chain complexes. These two-chain complexes comprise pairings of the motifs identified for single-chain adsorption. Our simulation data are compared with existing experimental findings [A. Ortiz-Acevedo et al., J. Am. Chem. Soc., 2005, 127, 9512], for relevant CNT diameters, and are found to be consistent with the experimental results. Our data help to explain the limited diameter selectivity reported by Ortiz-Acevedo et al. These findings should help in the optimisation and future design of peptides capable of enhanced selectivity for specific CNT diameters.