Building up nanotubes: Docking of "Janus" cyclodextrins in solution

Using molecular dynamics experiments, we analyze the association of "Janus" 6-amino-6-deoxy-2O-carboxymethyl-β-cyclodextrins (JCD) in aqueous solutions. In JCD dimers, the free energy associated with the primary-rim-secondary-rim docking shows a stable minimum of ∼-45 kcal mol-1. Trimers i...

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Detalles Bibliográficos
Autores principales: Rodriguez, J., Semino, R., Laria, D.
Formato: JOUR
Materias:
Amines
Cyclodextrins
Docking
Molecular dynamics
Nanotubes
Oligomers
Aqueous solutions
Carboxymethyl
Central channels
Dynamical properties
Minimal distortions
Orientational distributions
Water fillings
Dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15206106_v113_n5_p1241_Rodriguez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:Using molecular dynamics experiments, we analyze the association of "Janus" 6-amino-6-deoxy-2O-carboxymethyl-β-cyclodextrins (JCD) in aqueous solutions. In JCD dimers, the free energy associated with the primary-rim-secondary-rim docking shows a stable minimum of ∼-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 exent by the charge density at the rims. © 2009 American Chemical Society.

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