wFReDoW: A Cloud-Based Web Environment to Handle Molecular Docking Simulations of a Fully Flexible Receptor Model

Figure 1

Flexibility of the InhA enzyme receptor from Mycobacterium tuberculosis [PDB ID: 1P45A]. Superposition of different InhA conformations, represented as ribbons, along an MD simulation. The initial conformation of the simulation is the experimental crystal structure and is colored in green. Two other conformations or snapshots were taken from the MD simulation at 1,000 ps (blue) and 3,000 ps (magenta). The outlined rectangle highlights the most flexible regions of this receptor.