Sentence examples for docked configuration from inspiring English sources

The NRGsuite interface for FlexAID contains four primary panels to define the input target and ligand to be docked, configuration of the target and ligand and simulation.

This type of clustering analysis reveals docking configurations that are the most reproducible as those clusters with the greatest number of members.

Another focus of this paper is navigation and docking in narrow spaces; a trajectory planed method is used for docking configuration.

Furthermore, a ligand-based pharmacophore model was developed for the same set of inhibitors and was found to agree with the successful docking configuration.

The docking was carried out with weighting of hydrophilic interactions, and the corresponding parameter value in the docking configuration was set to -1.20 (compared to default weight: hydrogen = -0.587439).

If one of the forward docking configurations had been used for the Gemini itself, the docking would have been controlled remotely from the station, with the Gemini then separating from the cargo module and flying around the station to dock normally on a different port.

The most probable docking configurations were found by implementing stochastic global optimization procedures.

The predicted docking configurations are in agreement with experimental results and MD simulations, which will be described in the Ligand/Protein Intermolecular Interactions section.

Figure 1D-G show examples of the docking configurations predicted by PatchDock, with additional examples illustrated in the Supplemental Data (Additional file 1).

By adequately processing the constraints derived from these contacts we can then quickly scan the whole set of potential contacts and increase the fraction of correct docking configurations in the set of candidate models.

In addition, the two magnesium-bound 4-MDDT configurations were docked with the same flexible residues as above but removing TYR216 and MET120 from the list and adding ARG226.