# name
Computational Study of the Conformational Free Energy Landscape of β-D-Glucopyranose

# metadata.dc.description[].value
Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutores: Carme Rovira Virgili, Alba Nin-Hill

# metadata.dc.description.abstract[].value
A computational study of the possible β-D-glucopyranose conformations and energies has been performed using Density Functional Theory (DFT). Three different density functionals have been used; PBE, BLYP and HCTH. The calculations have been performed using the metadynamics method combined with Car-Parrinello Molecular Dynamics (CPMD). The results obtained show that the most stable conformation of β-D-glucopyranose corresponds to a chair conformation, 4C1, with B3,O as the second most stable conformation. The most reliable results are obtained using the PBE functional

# metadata.dc.title[].value
Computational Study of the Conformational Free Energy Landscape of β-D-Glucopyranose

# metadata.dc.title.alternative[].value
Estudi Computacional del Mapa Conformacional d’Energia Lliure de la β-D-Glucopiranosa