Theoretical-experimental study on protein-ligand interactions based on thermodynamics methods, molecular docking and perturbation models

  1. González Durruthy, Michael
Dirixida por:
  1. Juan Manuel Ruso Beiras Director

Universidade de defensa: Universidade de Santiago de Compostela

Fecha de defensa: 24 de novembro de 2021

Tribunal:
  1. Humberto González Díaz Presidente/a
  2. David Ferro Costas Secretario
  3. Paula Veronica Messina Vogal

Tipo: Tese

Resumo

The 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.