Exhaustive rotamer search of the 4C1 conformation of α- and β-D-galactopyranose

An exhaustive search approach was used to establish all possible rotamers of α- and β-D-galactopyranose using DFT at the B3LYP/6-311+G** and M06-2X/6-311+G** levels, both in vacuum calculations, and including two variants of continuum solvent models as PCM and SMD to simulate water solutions. Free e...

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Detalles Bibliográficos
Autores principales: Del Vigo, E.A., Marino, C., Stortz, C.A.
Formato: JOUR
Materias:
Conformation
Density functional theory
Exhaustive search
Galactose
Rotamer
Solvent model
Chemical bonds
Conformations
Free energy
Quantum chemistry
Solvents
Divergent behaviors
Experimental values
Free-energy calculations
Geometrical differences
Rotamers
Hydrogen bonds
galactopyranose
galactose
unclassified drug
solvent
Article
calculation
chemical structure
conformation
density functional theory
dielectric constant
energy
hydrogen bond
priority journal
rotamer
solvation
solvent effect
vacuum
X ray diffraction
chemistry
molecular model
quantum theory
stereoisomerism
Carbohydrate Conformation
Models, Molecular
Quantum Theory
Stereoisomerism
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00086215_v448_n_p136_DelVigo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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