Sentence examples for using the flexible docking from inspiring English sources

Molecular modeling of trypsin OGp analogue complexes: All described molecular docking studies were performed by using the flexible docking program Fleksy.

In the present paper, HP and ATP were docked into HPPK with two Mg2+ ions and three water molecules, using the flexible dock program (FlexiDock).

500 compounds were further docked using the Flexible Glide XP docking.

Supplementary data The ligands used in the flexible docking study table S1), the residue selection for side chain flexible docking (tables S2 S4) and experimental protocols for preparation of compounds studied by co-crystallography and associated crystallographic analysis.

However, when using the flexible version of these docking algorithms, the poses were more unreliable as indicated by large rmsds from the known complex.

The modified structure so obtained was used for all the flexible docking studies while only NEMO chains were used for performing semi-flexible dockings.

The 30 conformations of OxA obtained from the NMR ensemble (PDB entry 1WSO) were docked into six conformers of OX1 harvested from MD using the ensemble-flexible docking protocol (see Figure 5).

However, the flexible docking method is also seriously limited by the accuracy of the score function it used, so the ratio of excellent docking cannot be increased.

During the flexible docking, the ligand was allowed to be fully flexible.

The anticipated analogy of these four compounds was evaluated by a computational docking study with the flexible docking program Fleksy.

Two different sets of amino acids were allowed to move in the flexible docking simulation.