Tapahtumakalenteri

Prolyl oligopeptidase (PREP) has emerged as a potential therapeutic target for neurodegenerative diseases  (ND) due to its involvement in promoting protein aggregation and disrupting cellular function. Our current project focuses on understanding how small ligands interact with PREP, aiming to uncover insights into their binding mechanisms and potential downstream effects on protein-protein interactions of PREP, mainly with amyloids, commonly implicated in ND. In this study, we employ molecular dynamics simulations to investigate the binding dynamics of small ligands with PREP. Utilizing techniques such as enhanced sampling methods including MAZE and PATH metadynamics, we explore the structural determinants of ligand binding and their influence on PREP function.