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Rapid determination of RMSDs corresponding to macromolecular rigid body motions

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Academic year: 2021

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Table 1: Number of arithmetic operations for the RMSD calculations with respect to different rotation representations and a different choice of the coordinate frame
Figure 1: Left: Time spent on clustering docking solutions by Hex and RigidRMSD with respect to the number of atoms in the ligand protein
Table 2: Running time for three tests using two levels of compiler optimization. O0 optimization level disables optimization, whereas O3 optimization level enables heavy optimization including interprocedural optimization and vectorization

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