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

• Autores: Michael González Durruthy
• Directores de la Tesis: Juan Manuel Ruso Beiras (dir. tes.)
• Lectura: En la Universidade de Santiago de Compostela ( España ) en 2021
• Idioma: inglés
• Tribunal Calificador de la Tesis: Humberto González Díaz (presid.), David Ferro Costas (secret.), Paula Veronica Messina (voc.)
• Programa de doctorado: Programa de Doctorado en Ciencia de Materiales por la Universidad de Santiago de Compostela
• Materias:
  • Física
    • Física molecular
      • Macromoléculas
    • Termodinámica
      • Relaciones termodinámicas
  • Química
    • Bioquímica
      • Bioquímica física
• Enlaces
  • Tesis en acceso abierto en: MINERVA
• Resumen

  • 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.