Sentence examples for by the docking model from inspiring English sources

Also, Nec-1i potently inhibits IDO, as predicted by the docking model.

When the T4moHD complex was used, the best predicted T4moC binding site was nonsensical for efficient ET, being far removed from the hydroxylase diiron center, and not conserved among the 10 lowest-energy structures provided by the docking model (Chart S2 of the Supporting Information).

Epitope mapping demonstrated MCA 677 recognized amino acids 250 262 of human aromatase, which are exposed in the cytoplasm, while MCA F11 recognized amino acids 376 390 of human aromatase, which are near the endoplasmic reticulum membrane and are covered by reductase from the docking model presented in this study (Fig. 5).

Compared to the docking model proposed by Lee et al. for a related F-site containing peptide, which seeks to accommodate all four residues of the motif into the hydrophobic pocket [23], our model shows the Phe residues buried deeply within the pocket, with the Pro more exposed to solvent (Fig. 4A).

However, this is explained by the prediction that the shared docking model should be profoundly dependent upon the rate constants applied in the simulation for dissociation of proteins from EGFR.

The structure-activity profile is discussed in terms of potential interactions in the NNRTI pocket as suggested by a docking model using AutoDock, which have a bearing on the bifunctional drug design.

Based on these findings, we designed new derivatives of SGI-1027 to explore the substrate binding pockets guided by our docking model.

The orientation of glimepiride and glibenclamide in the active site of the enzyme is shown by a computational docking model.

The DNA-M.HhaI- (open form-) S-adenosylhomocysteine (SAH) ternary complex built by protein-DNA docking model is used as the starting structure and then optimized by conventional MD simulation.

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).

A virtual database consisting of quinoxaline derivatives was first screened on a pharmacophore model of BACE 1 inhibitors, and then filtered by a molecular docking model of AChE.