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 a...
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| Formato: | tesis doctoral |
| Fecha de publicación: | 2017 |
| País: | España |
| Recursos: | Universidad de Santiago de Compostela (USC) |
| Repositorio: | Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela |
| Idioma: | inglés |
| OAI Identifier: | oai:minerva.usc.gal:10347/27236 |
| Acesso em linha: | http://hdl.handle.net/10347/27236 |
| Access Level: | acceso abierto |
| Palavra-chave: | Materias::Investigación::22 Física::2206 Física molecular::220603 Macromoléculas Materias::Investigación::23 Química::2302 Bioquímica::230226 Bioquímica física Materias::Investigación::22 Física::2210 Química física::221032 Termodinámica |
| 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. |
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