RT Dissertation/Thesis
T1 Computational methods for the design and applications of self-assembled cyclic peptide nanotubes
A1 Calvelo Souto, Martín
K1 Computational Chemistry
K1 Peptides
K1 Supramolecular Chemistry
AB During last decades, and enhanced by the development of the power ofcomputers, Computational Chemistry has emerged as a powerful tool not only for complementing the work thatexperimental chemists carry out, but also for going beyond the limits of the laboratory. This PhD thesis presents anin-silico study of the nanotubes composed by the self- assembly of disk-shaped cyclic peptides developed by thegroup of Prof. Juan R. Granja. These tubular-shape structures incorporate non- natural residues (γ- andδ-amino acids), which increases the versatility of these structures. Via Molecular Dynamic simulations andQuantum approaches, these systems have been evaluated, taking advantage of the atomic resolution that thesetechniques provide us. Using these computational methods, the most stable conformation of the nanotubes, as wellas their possible application as transmembrane channels, antibiotic agents or molecule containers, have beensystematically analysed. Altogether, this work is expected to provide light in the mechanism of formation andactivity of these nanotubes in order to contribute to a more rational design following a bottom-up approach.
YR 2021
FD 2021
LK http://hdl.handle.net/10347/26280
UL http://hdl.handle.net/10347/26280
LA eng
DS Minerva
RD 28 abr 2026