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dc.contributor.advisorRovira i Virgili, Carme-
dc.contributor.advisorNin Hill, Alba-
dc.contributor.authorOlives Salmerón, Adrià-
dc.descriptionTreballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutores: Carme Rovira Virgili, Alba Nin-Hillca
dc.description.abstractA 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 functionalca
dc.format.extent73 p.-
dc.rightscc-by-nc-nd (c) Olives, 2021-
dc.subject.classificationTeoria del funcional de densitatcat
dc.subject.classificationDinàmica molecularcat
dc.subject.classificationTreballs de fi de graucat
dc.subject.otherDensity functionalseng
dc.subject.otherMolecular dynamicseng
dc.subject.otherBachelor's thesis-
dc.titleComputational Study of the Conformational Free Energy Landscape of β-D-Glucopyranoseeng
dc.title.alternativeEstudi Computacional del Mapa Conformacional d’Energia Lliure de la β-D-Glucopiranosaca
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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