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, Javier, Semino, Rocio, Laria, Daniel Hector
Publicado: 2009
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v113_n5_p1241_Rodriguez
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
id paper:paper_15206106_v113_n5_p1241_Rodriguez
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spelling paper:paper_15206106_v113_n5_p1241_Rodriguez2023-06-08T16:19:02Z Building up nanotubes: Docking of "Janus" cyclodextrins in solution Rodriguez, Javier Semino, Rocio Laria, Daniel Hector Amines Cyclodextrins Docking Molecular dynamics Nanotubes Oligomers Aqueous solutions Carboxymethyl Central channels Dynamical properties Minimal distortions Orientational distributions Water fillings Dynamics 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. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Semino, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2009 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v113_n5_p1241_Rodriguez http://hdl.handle.net/20.500.12110/paper_15206106_v113_n5_p1241_Rodriguez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Amines
Cyclodextrins
Docking
Molecular dynamics
Nanotubes
Oligomers
Aqueous solutions
Carboxymethyl
Central channels
Dynamical properties
Minimal distortions
Orientational distributions
Water fillings
Dynamics
spellingShingle Amines
Cyclodextrins
Docking
Molecular dynamics
Nanotubes
Oligomers
Aqueous solutions
Carboxymethyl
Central channels
Dynamical properties
Minimal distortions
Orientational distributions
Water fillings
Dynamics
Rodriguez, Javier
Semino, Rocio
Laria, Daniel Hector
Building up nanotubes: Docking of "Janus" cyclodextrins in solution
topic_facet Amines
Cyclodextrins
Docking
Molecular dynamics
Nanotubes
Oligomers
Aqueous solutions
Carboxymethyl
Central channels
Dynamical properties
Minimal distortions
Orientational distributions
Water fillings
Dynamics
description 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.
author Rodriguez, Javier
Semino, Rocio
Laria, Daniel Hector
author_facet Rodriguez, Javier
Semino, Rocio
Laria, Daniel Hector
author_sort Rodriguez, Javier
title Building up nanotubes: Docking of "Janus" cyclodextrins in solution
title_short Building up nanotubes: Docking of "Janus" cyclodextrins in solution
title_full Building up nanotubes: Docking of "Janus" cyclodextrins in solution
title_fullStr Building up nanotubes: Docking of "Janus" cyclodextrins in solution
title_full_unstemmed Building up nanotubes: Docking of "Janus" cyclodextrins in solution
title_sort building up nanotubes: docking of "janus" cyclodextrins in solution
publishDate 2009
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v113_n5_p1241_Rodriguez
http://hdl.handle.net/20.500.12110/paper_15206106_v113_n5_p1241_Rodriguez
work_keys_str_mv AT rodriguezjavier buildingupnanotubesdockingofjanuscyclodextrinsinsolution
AT seminorocio buildingupnanotubesdockingofjanuscyclodextrinsinsolution
AT lariadanielhector buildingupnanotubesdockingofjanuscyclodextrinsinsolution
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