Development of molecular dynamics-based features from all-atom simulations of αGAL mutants to assess pharmacoperone responsiveness

MD trajectories of wild type, N215S and R301Q α-galactosidase A (αGAL). Defects of this protein lead to the development of Fabry disease, a multi systemic disease caused by the lysosomal accumulations of neutral glycosphingolipids and globotriaosylceramide GL-3. We developed a pipeline to build and simulate this protein (PDB: 3GXT) and to run some posterior analysis. The resulting trajectories (1 μs each) are stored here in the zip file. To visualise the trajectories, download the zip file and unzip it in the parent folder described in github README. Funder notice Questo progetto (bando a cascata PROPHECY-GlycoRare di HEAL ITALIA) è stato sviluppato da CNR-IBF nell’ambito del progetto finanziato dall’Unione europea – (NextGenerationEU) – PNRR Missione 4, Componente 2, Investimento 1.3.