Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments

<div>Substrate-binding cavity of the InhA enzyme from<i> Mycobacterium tuberculosis</i> (PDB ID: 1BVR) identified by the CASTp software. The stick representation is colored by atom type (carbon and hydrogen: light grey; nitrogen: blue; oxygen: red; sulphur: yellow). (a) Chain A of the 1BVR crystal structure submitted to CASTp. (b) In green the substrate-binding cavity of the 1BVR enzyme represented by van der Waals spheres.</div>

Computational Intelligence and Neuroscience

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Figure 1

Figure 1: Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments 