Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins

We have studied 1:1 inclusion complexes of two imidazole-based ionic liquids within β-cyclodextrin: 1-dodecyl-3-methylimidazolium and 1-butyl-3-methylimidazolium. By means of an adaptive biasing force scheme, we obtained the free energy profile along two different pathways, differing in the orientat...

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Detalles Bibliográficos
Autores principales:	Semino, R., Rodríguez, J.
Formato:	JOUR
Materias:	Free energy Hydrophobicity Ionic liquids Molecular dynamics Adaptive biasing forces Beta-cyclodextrin Encapsulation process Essential features Hydrophobic tails Inclusion complex Minimum-energy structures Stable structures Cyclodextrins beta cyclodextrin beta cyclodextrin derivative ionic liquid chemistry conformation molecular dynamics thermodynamics beta-Cyclodextrins Ionic Liquids Molecular Conformation Molecular Dynamics Simulation Thermodynamics
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_15206106_v119_n14_p4865_Semino
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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