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http://hdl.handle.net/2445/180026| 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 Glucopiranosa Dinàmica molecular Treballs de fi de grau Density functionals Glucopyranose Molecular dynamics Bachelor's theses |
| 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 |
| URI: | http://hdl.handle.net/2445/180026 |
| Appears in Collections: | Treballs Finals de Grau (TFG) - Química |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| TFG_QU Olives Salmerón, Adrià.pdf | 59.89 MB | Adobe PDF | View/Open |
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