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Third, multiple conformations are identified and clustered from simulation data and further projected on a three-dimensional globe specifying protein orientations and interacting energies.
The molecules are allowed to bend in designated hinge regions, or multiple conformations are generated by normal-mode analysis and then used for fitting.
Two-dimensional C C and C N correlations suggest that at low pH multiple conformations are populated as the spectra broaden and eventually disappear as the acidity is increased.
More expanded OmpT conformers (those with greater charge (10+ to 16+)) were observed when liberating the protein from DDM micelles, with the measured CCSs indicating that multiple conformations are present.
By contrast, positive and negative mFo-DFc peaks become gradually more prevalent as temperature increases above 200 K, suggesting that multiple conformations are increasingly required to explain the data as temperature increases.> -wrap-foot> We monitored the shift from single-conformation to multiple conformations both visually and using the automated electron density scanning program Ringer .
Similar(55)
Moreover, the protein structures with multiple conformations were eliminated.
Within the hybrid PT/SA scheme, a composite system with multiple conformations is evolving in parallel on a temperature ladder with various transition step sizes.
The conventional method in single particle analysis of heterogeneous sample with multiple conformations is to perform 2D or 3D classifications to try to separate different conformations into independent classes.
During docking, multiple conformations were observed for the benzene ring part of the molecules in the DHFR active site, making computer-based predictions of binding energy less informative than for more rigid ligands.
The results shown in Figure 2 also show that as the number of conformations increased, the prediction accuracy generally increased, indicating that choosing multiple conformations is better than choosing one or two lowest energy conformations.
For 3K0N collected at 288 K, a number of additional residues with multiple conformations were observed.
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