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Mean Autodock binding energy score and corresponding cluster occupancy with a 2 Å RMSD cutoff.

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posted on 2012-08-20, 02:36 authored by Jonathan C. Fuller, Richard M. Jackson, Thomas A. Edwards, Andrew J. Wilson, Michael R. Shirts

Representative conformations used as initial conformations for MD simulations and the cluster from which they originated are highlighted. Highly populated clusters with low mutual RMSD all exist within 2.5 kcal/mol, meaning that the docking scoring function is unable to determine a consensus bound conformation.

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