Seminario: «All-atom simulations unravel the molecular basis of pathogenic mutations and small molecules binding»

Angelo Spinello (Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, Università degli Studi di Palermo) expondrá el seminario titulado «All-atom simulations unravel the molecular basis of pathogenic mutations and small molecules binding» .

Resumen:

Nowadays, all-atom simulations are widely used to investigate the interactions of small molecules with disease-related biological macromolecules. They are also employed to study their functional dynamics along with the pathological mutations involved in cancer onset. Moreover, they hold great value in guiding and rationalizing experimental campaigns and strikingly improving their chances of success. In this seminar, we will introduce the most important in silico methodologies that have demonstrated an essential role in the field, along with examples taken from the research activity recently performed by our group. These tools may help pave the way toward a calibrated precision medicine approach, leading to drugs that are tailored to the specific patient’s genetic profile.
As an example, these will regard the application of molecular dynamics simulations and enhanced sampling methods to rationalize the molecular basis for the preferential lethality exerted by H3B-8800, a small molecule currently in clinical trials, toward mutant cancer cells and the application of dynamical network analysis to unravel the structural basis caused by pathogenic mutations.

• Fecha: Jueves 17 de Octubre de 2024
• Lugar: Facultad de Ciencias – Aula A22.
• Horario: de 12:30 a 13:30
• Organiza: Departamento de Física Aplicada – Grupo de Física de Fluidos y Biocoloides
• Más información: http://biocol.ugr.es