INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Building up nanotubes: docking of "janus" cyclodextrins in solution
Autor/es:
JAVIER RODRIGUEZ, ROCIO SEMINO Y DANIEL LARIA
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B
Editorial:
American Chemical Society
Referencias:
Lugar: Washington DC; Año: 2009 vol. 113 p. 1241 - 1241
ISSN:
1089-5647
Resumen:
Using molecular dynamics experiments, we analyze the association of ``Janus" 6-amino-6-deoxy-2$O$-carboxymethyl-$eta-$cyclodextrins (JCD) inaqueous solutions. In JCD dimers, the free energy associated with the upper-rim-lower-rim docking shows a stable minimum of $sim 60 $ kcal mol$^{-1}$. Trimers in solution are also remarkably stable over time spans of the order of tens of nanoseconds, exhibiting minimal distortions in their spatial and orientational distributions.The resulting geometrical docking shows the incipient characteristics of flexible nanotubes in solution,with eventual water interchange between the central channel and the bulk at the junctions between monomers.Structural and dynamical properties of the trapped water filling the nanotube are also examined.