Sentence examples for docking model and the from inspiring English sources

However, it is expected that there are differences for the details of the two dimer interfaces, since our poplar apo GrxS14 dimer structure is a docking model and the dimer interface for Arabidopsis GrxS14 may be distorted due to crystal packing.

Predictions were also made for docking models of the B. subtilis α2β2 complex prepared by in silico alignment of the subunit models with the E. coli class Ia RNR globular docking model and the elongated X-ray structure of the S. typhimurium class Ib holo-RNR.

Through the establishment of protein ligand docking model, and researching the interaction the receptor and the ligand, to discover and design a more effective, more ideal drugs.

In conclusion, these pieces of information may improve the previous understanding of the molecular docking model and could be useful to guide future studies concerning the rational design of novel diselenide-derived drugs with low affinity for δALAD.

Compound C646 appeared to act by competition with acetyl-CoA but not with peptide substrate, which was consistent with the original docking model and further validated by site-directed mutagenesis (of the residues highlighted in Figure 11).

Additional file 1: Figure S5 shows the separation of the medians for the three docking models, − 6.93 (actives) versus − 5.64 (inactives) for the PDE10A docking model, − 7.66 (actives) versus − 6.01 (inactives) for the A2AR docking model, and − 7.60 (actives) versus − 5.66 (inactives) for the A1R docking model.

We have also shown that flexible refinement is helpful in improving the fraction of native contacts in the docking models, and in improving the rank of two-star structures among the selected structures.

The details of the docking models and decomposition of individual interactions between SORT1 and NTS, human PGRN588 593 and mouse Pgrn584 589 are described in the Supplementary Material.

The new inhibitors thus identified were modified, based on the docking models, and revealed preliminary structure activity relationships.

Their approach to include flexibility yielded better energetic discrimination between correct and incorrect docking models and a significant improvement in the quality of their predictions.

To determine the precise mechanism, we reevaluated the previously constructed docking model of neoculin and the sweet taste receptor [16].