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Average root-mean-square fluctuation (RMSF) of protein backbone atoms as a function of residue number. Panel a compares the RMSF of protein structure of IN-5CITEP complex taken from the classical and hybrid QM/MM MD simulations. Panel b compares the RMSF of protein backbones of IN-DKA and IN-5CITEP complexes obtained from QM/MM MD simulations.
