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Title: Computational Study of the Conformational Free Energy Landscape of β-D-Glucopyranose
Other Titles: Estudi Computacional del Mapa Conformacional d’Energia Lliure de la β-D-Glucopiranosa
Author: Olives Salmerón, Adrià
Director/Tutor: Rovira i Virgili, Carme
Nin Hill, Alba
Keywords: Teoria del funcional de densitat
Dinàmica molecular
Treballs de fi de grau
Density functionals
Molecular dynamics
Bachelor's thesis
Issue Date: 2021
Abstract: 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
Note: Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutores: Carme Rovira Virgili, Alba Nin-Hill
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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