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