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Profiles of root mean square fluctuation (RMSF) identify thermostable and thermosensitive regions of GsEst.
Root mean square fluctuation (RMSF) values were calculated relative to the average structure obtained from the 300 K simulation.
Coarse-grained molecular dynamics (CG-MD) simulations also proved lower amounts of root mean square fluctuation (RMSF) for position 237 and potential energy for mutated SXA.
The diffusion constant, radial distribution function and hydrophobic accessible surface, root-mean-square deviation (RMSD) and root mean square fluctuation (RMSF) were evaluated in order to compare the behavior of linear and cyclic peptides.
The anticancer CBIQD is found to be stable within the HSA scaffold as vindicated by root mean square deviation (RMSD) and root mean square fluctuation (RMSF) obtained by MD simulation.
The root mean square fluctuation showed high motional flexibility at N-terminal residues because of structural alterations whereas the active site region comprising of a loop was comparatively stable and showed low fluctuations.
Similar(22)
The trajectory files were analyzed by using g_rms, g_rmsf, and g_sas GROMACS utilities in order to obtain the root-mean-square deviation (RMSD), root-mean square fluctuation (RMSF), and solvent accessibility surface area (SASA).
Wind tunnel tests were run for wind speeds from 2 to 18.5 m s−1 and a turbulence intensity (root-mean-square fluctuation wind speed/mean wind speed) of 0.1.
Fluctuations of loops that contain critical neutralizing epitopes (especially FG loop) were quantified via root-mean-square fluctuation and features in the frequency spectrum of dynamic changes in loop conformation.
In the moment measurements on the cross-sectional planes, peak values of the root-mean-square fluctuation velocity appeared near the tip edge of the mirror due to significant vortex shedding.
To analyze the thermal stability of the polyester hydrolases, the time course of the root-mean-square deviation (RMSD) of backbone structures and the root-mean-square fluctuation (RMSF) of Cα atoms of each amino acid residue over the complete 50 ns simulation were calculated using GROMACS 4.6 (Hess et al. [2008]).
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