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Area Ingegneria
Protein-ligand binding and investigation of flexibility shifts with computational tools
Riferimenti CECILIA SURACE
Riferimenti esterni This MSc Thesis will be carried out mainly under the supervision of Dr. Domenico Scaramozzino, currently postdoc at Karolinska Institutet (Stockholm), and can potentially involve an abroad experience in Stockholm.
Descrizione Proteins are flexible macromolecules that perform all sorts of biological functions by changing their three-dimensional conformation, by binding to ligands or other partner proteins, or by doing both. When a protein changes its conformation and/or binds to a ligand, its flexibility and dynamics are often strongly affected. In this MSc Thesis project, we are going to use computational tools, such as Molecular Dynamics (MD) simulations and Elastic Network Models (ENMs), to study the impact of ligand-binding on the 3D flexibility of the protein. This will allow us to comprehend how ligands are able to transmit signals throughout the structure of the protein, which is crucial to understand allosteric pathways and to elucidate new mechanisms for efficient drug design.
Scadenza validita proposta 24/07/2025
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