Sentence examples for dynamic docking from inspiring English sources

It was the first to provide structural information for the dynamic docking of the PGH2 mimic of the TXAS in solution, and to imply that PGH2 undergoes conformational changes when bound to different COX-downstream synthases, which may play important roles in the isomerization of PGH2 to different prostanoids.

The simulations also allow for a degree of protein flexibility during the encounter of the protein with PIP2; i.e., this method allows "dynamic docking" of PIP2 to the Kir channels over an extended time scale, with enhanced sampling in comparison with previous atomistic simulations.

Using molecular dynamic simulations and docking, we studied the structures of wild-type and truncated Taka-amylases at high pressures (1000 4000 bar).

Based on the molecular docking, dynamic studies explain binding, compare stability of the ligand protein complexes, and enable determination of interactions important in the binding modes of the ligands".

The experimental results were validated by molecular docking and dynamic simulations of compound 3 in the active pocket of enzyme.

Molecular docking and dynamic simulation experiments further confirmed this inhibitory effect.

The computational tools intended for quantitative assessment of protein-ligand interactions are based on several factors including protein-ligand docking, molecular dynamic simulation and free energy calculations [1].

In this study, molecular docking and dynamic simulations were used to analyze interactions of imidacloprid with the biotype Q variant of the CYP6CM1 enzyme (CYP6CM1vQ).

We performed in silico molecular docking and dynamic studies and demonstrated that type and size of substitution at the C17 position of the cortisol backbone confer a unique stable conformation to GR on ligand binding that is critical for inhibitory activity.

In this paper, the binding modes of them against the wild type and mutant SMO receptors were identified to gain insights into the resistant and non-resistant factors, based on a comprehensive protocol involving molecular docking, molecular dynamic simulations, free energy calculation and decomposition.

The molecular docking and molecular dynamic calculations have been studied.