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TFG_QU Olives Salmerón, Adrià.pdf (58.48 MB)

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Bachelor thesis

Publication date

2021

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cc-by-nc-nd (c) Olives, 2021
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/180026

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

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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

Description

Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutores: Carme Rovira Virgili, Alba Nin-Hill

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Teoria del funcional de densitat, Glucopiranosa, Dinàmica molecular, Treballs de fi de grau

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Density functionals, Glucopyranose, Molecular dynamics, Bachelor's theses

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Treballs Finals de Grau (TFG) - Química

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OLIVES SALMERÓN, Adrià. Computational Study of the Conformational Free Energy Landscape of β-D-Glucopyranose. [consulted: 16 of June of 2026]. Available at: https://hdl.handle.net/2445/180026

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