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

id	todo:paper_15206106_v113_n5_p1241_Rodriguez
record_format	dspace
spelling	todo:paper_15206106_v113_n5_p1241_Rodriguez2023-10-03T16:20:19Z Building up nanotubes: Docking of "Janus" cyclodextrins in solution Rodriguez, J. Semino, R. Laria, D. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, J. Semino, R. Laria, D. 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.
format	JOUR
author	Rodriguez, J. Semino, R. Laria, D.
author_facet	Rodriguez, J. Semino, R. Laria, D.
author_sort	Rodriguez, J.
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
url	http://hdl.handle.net/20.500.12110/paper_15206106_v113_n5_p1241_Rodriguez
work_keys_str_mv	AT rodriguezj buildingupnanotubesdockingofjanuscyclodextrinsinsolution AT seminor buildingupnanotubesdockingofjanuscyclodextrinsinsolution AT lariad buildingupnanotubesdockingofjanuscyclodextrinsinsolution
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Building up nanotubes: Docking of "Janus" cyclodextrins in solution

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