Artículo
Rodriguez, J.; Semino, R.; Laria, D. "Building up nanotubes: Docking of "Janus" cyclodextrins in solution" (2009) Journal of Physical Chemistry B. 113(5):1241-1244
Consulte la política de Acceso Abierto del editor
Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Building up nanotubes: Docking of "Janus" cyclodextrins in solution |
| Autor: | Rodriguez, J.; Semino, R.; Laria, D. |
| Filiación: | Departamento de Física de la Materia Condensada, Comisión National de Energía Atómica, Av. Gral. Paz 1499, (1650) San Martín, Prov. de Buenos Aires, Argentina Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica Analitica y Química e INQUIMAE, Pabellón II, Ciudad Universitaria, (1428) Capital Federal, Argentina |
| Palabras clave: | Amines; Cyclodextrins; Docking; Molecular dynamics; Nanotubes; Oligomers; Aqueous solutions; Carboxymethyl; Central channels; Dynamical properties; Minimal distortions; Orientational distributions; Water fillings; Dynamics |
| Año: | 2009 |
| Volumen: | 113 |
| Número: | 5 |
| Página de inicio: | 1241 |
| Página de fin: | 1244 |
| DOI: | http://dx.doi.org/10.1021/jp8106815 |
| Título revista: | Journal of Physical Chemistry B |
| Título revista abreviado: | J Phys Chem B |
| ISSN: | 15206106 |
| CODEN: | JPCBF |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v113_n5_p1241_Rodriguez |
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Citas:
---------- APA ----------
Rodriguez, J., Semino, R. & Laria, D. (2009) . Building up nanotubes: Docking of "Janus" cyclodextrins in solution. Journal of Physical Chemistry B, 113(5), 1241-1244.http://dx.doi.org/10.1021/jp8106815
---------- CHICAGO ----------
Rodriguez, J., Semino, R., Laria, D. "Building up nanotubes: Docking of "Janus" cyclodextrins in solution" . Journal of Physical Chemistry B 113, no. 5 (2009) : 1241-1244.http://dx.doi.org/10.1021/jp8106815
---------- MLA ----------
Rodriguez, J., Semino, R., Laria, D. "Building up nanotubes: Docking of "Janus" cyclodextrins in solution" . Journal of Physical Chemistry B, vol. 113, no. 5, 2009, pp. 1241-1244.http://dx.doi.org/10.1021/jp8106815
---------- VANCOUVER ----------
Rodriguez, J., Semino, R., Laria, D. Building up nanotubes: Docking of "Janus" cyclodextrins in solution. J Phys Chem B. 2009;113(5):1241-1244.http://dx.doi.org/10.1021/jp8106815
