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Root mean squared fluctuation (RMSF) of protein residues was obtained by g_rmsf.
The root mean squared fluctuation (RMSF) is a commonly used measure of variability across multiple structure alignments.
Thirdly, we further calculate root mean squared fluctuation (RMSF) for each protein residue by commands of g_rmsf.
A site's flexibility, quantified by its Mean Squared Fluctuation (MSF), is approximately proportional to 1/LPD [ 12].
Root mean squared fluctuation (RMSF) was carried out to analyze the fluctuation of residues on ApoE4 protein.
The atomicfluct command in the cpptraj module of AMBER12 (Case et al. 2012) was used to generate root mean squared fluctuation (RMSF) plots from 5,000 snapshots taken at regularly spaced intervals from the MD simulation.
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To put this observation in numbers, we calculated the average atomic root mean squared fluctuations for two disjoined sets of atoms: For the Cα atoms of residues 1 7 (inclusive) we obtained an average atomic rms fluctuation of only 0.4 Å, an order of magnitude smaller than that of residues 8 11, standing at a hefty 4.1 Å.
In addition to the coarse-grained approach, we also use all-atom replica exchange molecular dynamics (MD) trajectories to estimate the root-mean squared fluctuation (rmsf) of the atoms around their original positions for computing dfi (See Data S1 and Figure S1).
Moreover, we examined the atomic fluctuation of each residue by calculating the root-mean-squared fluctuation (RMSF) of backbone atoms.
Fluctuation values [root-mean-square fluctuation (rmsf)] for the protein were plotted versus sequence position.
The algorithm employs iterative mean squared error minimization using least squares curve fitting [64].
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