Sentence examples for original conformation from inspiring English sources
Here, at least transiently, glucose is in excess of galactose; it binds to the transporter and leaves the cell as the transporter switches back to its original conformation.
By contrast, FAD functionalized negatively charged SWNT maintained its original conformation largely.
Second, if the program rejects the pose from three consecutive MC steps, the ligand is set back to its original conformation.
Validation of the docking protocol was performed by recovering the original conformation of the co-crystallized inhibitor inside the active site.
Fig. 1 Two heat map strips of dissimilarity scores using the original conformation of quercetin from 1H1I (right), and six generated conformations (left) against the PDB ligands.
The original conformation of indomethacin in the crystal structure 4COX was used as a reference for investigating and prioritizing the generated docking poses.
The method accurately retained the original conformations of all the optimized molecules when the extracted atomic coordinates were supplied back to the original program (Additional file 2).
These conformational changes are mainly responsible for accommodating the plastic deformation as many of them are unable to flip back to their original conformations even after unloading.
Among them, when the inner-ligand was re-docked into the binding pocket with the scoring function of Chemplp, the root mean square deviation (RMSD) of all atoms between docked pose and original conformations was minimum (0.410 Å), indicating that the parameters for docking simulation were good in reproducing the X-ray crystal structure.
Likewise comparison between the positions of Leu 106, Trp 131 and Leu 132 in (C ) wt PTE (salmon) and AE (cyan) and (D ) wt PTE (salmon) and neo PTE (magenta) illustrates that these sidechains adopt alternative positions in AE, but return to their original conformations in neo PTE.
Using only heavy atoms, RMSD values were calculated between all conformers found in the production step and the original crystal conformation.
