Sentence examples for by flexible docking simulation from inspiring English sources

Rational design of affinity peptide ligands of proteins by flexible docking simulation is performed using the SYBYL program package.

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

Following the minimizations, to obtain all possible binding modes, the input files for rigid and flexible docking simulations were prepared using AutoDock Tools 1.5.2[34] with the addition of Gasteiger[35] charges.

The library had 128 peptide ligands and was screened by flexible docking and molecular dynamics simulation.

Dynamic computational techniques such as MD simulations followed by flexible docking have the potential to go beyond the use of static homology models.

There have been very few studies on the effect of MD-derived receptor flexibility in flexible-ligand docking simulations [ 14, 16- 18].

Of these 4 compounds, Irigenin, was most effective in controlling tumor cell growth and showed maximum binding affinity with EDA as evaluated by molecular docking simulation.

Polymer grafted NOR-MHNTs has been designed using flexible docking in computer simulation to choose optimal monomers.

We performed a target prediction by performing a docking simulation.

Direct binding of FPP to PPARγ was also indicated by docking simulation studies.

Ligand/protein flexible docking and MD simulations provide unique insights into the effects of the hydroxylation of phenyl based ligands on the solvation and thermodynamics of ligand/ERRγ binding.