Building up nanotubes: docking of "Janus" cyclodextrins in solution.
J Phys Chem B
; 113(5): 1241-4, 2009 Feb 05.
Article
em En
| MEDLINE
| ID: mdl-19175339
Using molecular dynamics experiments, we analyze the association of "Janus" 6-amino-6-deoxy-2O-carboxymethyl-beta-cyclodextrins (JCD) in aqueous solutions. In JCD dimers, the free energy associated with the primary-rim-secondary-rim docking shows a stable minimum of approximately -45 kcal mol(-1). Trimers in solution are also remarkably stable, 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 dictated to a large extent by the charge density at the rims.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem B
Assunto da revista:
QUIMICA
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Estados Unidos