Sentence examples for binding orientation of the from inspiring English sources

Clearly, molecular dynamic simulations are needed to further investigate the preferred binding orientation of the hydroxyl group of abacavir.

X-ray of the ethylene linked compound 61 confirmed the predicted binding orientation of the scaffold in the p38 enzyme.

The conformation of the linker region between the N- and C-terminal lobes appears to have an impact on the binding orientation of the adenine or isoquinoline ring.

The binding orientation of the active monomer may in turn determine the direction of the octamer movement (as discussed below).

With the exception of 2´PCB 3 sulfate, the sulfate moiety facilitated hydrogen bonding interactions with Lys15 residues, thereby dictating the binding orientation of the PCB sulfate.

The binding orientation of the formimino group in the proposed tetrahedral intermediate 7 is similar to that of a tetrahedral phosphonate mimic (compound 6 of Scheme 3) in the crystal structure of cytosine deaminase.

FlexX was used to find out the binding orientation of this new class of 1,3-diaryl isoindoles in the active site of COX-2.

In addition, molecular docking studies revealed the plausible binding orientation of these inhibitors towards TP, which was in accordance with the experimental results.

Additionally, a comparative AutoDock study into Cox 1 and Cox2 has been done involving both of rigid and flexible docking for potential selectivity of our compounds within different Cox enzymes and to find out the binding orientation of these novel esters into their binding site.

Steric clashes, loss of electrostatic stabilization between an active-site arginine (Arg305) and the phosphonate analog, and a 180° flip of the hexose moiety account for the differences in the binding orientations of the isosteric phosphonate analog and the physiological substrate.

Next, to identify the most consistently predicted binding orientations of the compounds, RMSD was calculated between the docking poses generated by the Glide SP and eHiTS protocols.