Building up a nanotube in solution: docking of Janus-Cyclodextrin

Rodriguez, Javier et al · American Chemical Society · 2009

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Author / responsible party

Rodriguez, Javier et al

Publisher

American Chemical Society

Year

2009

ISSN

1241-1244

ISSN

1241-1244

Language

English

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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. Fil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina Fil: Semino, Rocio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina

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APA 7

Rodriguez, J. E. A. (2009). Building up a nanotube in solution: docking of Janus-Cyclodextrin. http://hdl.handle.net/11336/80451

MLA

Rodriguez, Javier et al. "Building up a nanotube in solution: docking of Janus-Cyclodextrin." 2009. http://hdl.handle.net/11336/80451.

Chicago

Rodriguez, Javier et al. 2009. "Building up a nanotube in solution: docking of Janus-Cyclodextrin.". http://hdl.handle.net/11336/80451.

Harvard

Rodriguez, J. E. A. 2009, Building up a nanotube in solution: docking of Janus-Cyclodextrin, American Chemical Society, available at: http://hdl.handle.net/11336/80451 [Accessed 8 Aug. 2026].

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Title: Building up a nanotube in solution: docking of Janus-Cyclodextrin

Author / contributors: Rodriguez, Javier et al

Publisher: American Chemical Society

Publication year: 2009

ISSN: 1241-1244

ISSN: 1241-1244

Language: English

Subjects

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Cyclodextrins; Water; Structure; Nanotubes; https://purl.org/becyt/ford/1.4; https://purl.org/becyt/ford/1