Confinement of polar solvents within β-cyclodextrins

Using molecular dynamics techniques, we examined equilibrium and dynamical characteristics pertaining to the solvation of a single β-cyclodextrin (CD) in water and in dimethylsulfoxide (DMSO). Compared to its global minimum structure, the overall shape of the solute in solution is reasonably well pr...

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Detalles Bibliográficos
Autores principales: Rodriguez, Javier, Domenianni, Luis Ignacio, Laria, Daniel Hector
Publicado: 2008
Materias:
Cyclodextrins
Data storage equipment
Dimethyl sulfoxide
Dynamics
Hydrogen
Hysteresis motors
Molecular dynamics
Molecules
Offshore oil well production
Quantum chemistry
Silanes
Solutions
Solvation
Solvents
Aqueous solutions
Average residence time
Bulk phases
Characteristic time
Cyclodextrin
Dynamical characteristics
Global minimum structure
Hydroxyl groups
Molecular dynamics techniques
Nanosecond range
Order-of magnitudes
Orientational correlations
Polar solvents
Preferential localization
Solvent molecules
Trapped molecules
Organic solvents
beta cyclodextrin
beta cyclodextrin derivative
solvent
article
chemical structure
chemistry
computer simulation
conformation
beta-Cyclodextrins
Computer Simulation
Models, Molecular
Molecular Conformation
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v112_n25_p7522_Rodriguez
http://hdl.handle.net/20.500.12110/paper_15206106_v112_n25_p7522_Rodriguez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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