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Comparing local flexibility of BPTI captured in cMD and aMD simulations. Residue-wise dihedral entropies SΨ from a 1 ms cMD simulation (black) and 500 ns aMD simulation of BPTI (red) show remarkable rank correlation (r = 0.93). Local flexibility observed in a 1 μs cMD simulation (turquoise) clearly differs from the aMD results (r = 0.65).
