This repository contains a tutorial for using AutoDock Vina to dock Purpurogalline to a zinc-dependent beta-lactamase, along with a reference compound. The tutorial guides users through installation, ...

In this tutorial, we explore how to generate multiple protein conformations from molecular dynamics (MD) simulations at different time points (100 ns, 200 ns, 300 ns) and use them for AutoDock Vina ...

QM/MM Tutorial Series – Part 2: Molecular Docking with CB-Dock2 In the previous post, we prepared the protein and ligand files using AutoDock Tools (ADT). Now it's time to perform the docking. One ...