Alexander Suponya
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View article: MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics
MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics Open
Molecular dynamics (MD) simulation is a powerful tool for characterizing ligand-protein conformational dynamics and offers significant advantages over docking and other rigid structure-based computational methods. However, setting up, runn…