Enhanced Sampling of Binding Pocket Volume and Shape (tutorial)

In this page you can find the Enhanced Sampling of Binding and Pocket Volume and Shape (EDES) tutorial. We will exploit enhanced-sampling molecular dynamics, namely metadynamics, to improve the sampling of bound-like (holo) conformations of a generic protein starting from its unbound (apo) one. The tutorial is divided into four parts:

• EDES Tutorial - part 1

• EDES Tutorial - part 2

• EDES Tutorial - part 3

• EDES Tutorial - part 4