María Solano, Miguel Ángel (Date of defense: 2021-02-12)
Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can ...
Castro Aguilera, Abril Carolina (Date of defense: 2017-11-17)
Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable structural tool in the modern analytical arsenal of chemists and structural biologists. The present thesis is a computational study of ...
Romero Rivera, Adrian (Date of defense: 2018-12-18)
Enzymes are the most efficient biocatalysts in Nature. However, biocatalysts in general are not capable of catalyzing reactions for industrial purposes. Hence, biocatalysts need to be engineered by ...
D'Amore, Lorenzo (Date of defense: 2021-12-10)
The oxidative activation of C(sp3)–H bonds under ambient conditions represents a challenge to modern chemistry, nevertheless it is commonly operated in Nature by various oxygenases in key metabolic ...
Martins, Frederico F. (Date of defense: 2023-10-09)
Density functional theory (DFT) was postulated almost 60 years ago and equipped chemists with a powerful framework to simulate, in silico, the behavior of chemical systems. Despite its widespread utility, ...