Ruso Beiras, Juan ManuelGonzález Durruthy, Michael2021-12-172021-12-172017http://hdl.handle.net/10347/27236The current doctoral thesis focuses on understanding the thermodynamic events of protein-ligand interactions which have been of paramount importance from traditional Medicinal Chemistry to Nanobiotechnology. Particular attention has been made on the application of state-of-the-art methodologies to address thermodynamic studies of the protein-ligand interactions by integrating structure-based molecular docking techniques, classical fractal approaches to solve protein-ligand complementarity problems, perturbation models to study allosteric signal propagation, predictive nano-quantitative structure-toxicity relationship models coupled with powerful experimental validation techniques. The contributions provided by this work could open an unlimited horizon to the fields of Drug-Discovery, Materials Sciences, Molecular Diagnosis, and Environmental Health Sciences.engAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Thermodynamics MethodsMolecular DockingPerturbation ModelsMaterias::Investigación::22 Física::2206 Física molecular::220603 MacromoléculasMaterias::Investigación::23 Química::2302 Bioquímica::230226 Bioquímica físicaMaterias::Investigación::22 Física::2210 Química física::221032 Termodinámicadoctoral thesisopen access