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

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

Universidade de defensa: Universidade de Santiago de Compostela

Ano de defensa: 2021

  1. Humberto González Díaz Presidente/a
  2. David Ferro Costas Secretario
  3. Paula Veronica Messina Vogal
  1. Departamento de Física Aplicada

Tipo: Tese


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.