Sentence examples for ligand docking simulations from inspiring English sources

The ligand docking simulations were conducted using the RXRα crystal structure coordinates from 3FUG PDB.

Users can use our automated mutant structure modeling and ligand docking simulation services in the first two options (Fig. 3).

We hypothesized that these mutations can be identified by combining recent advances in computational methods for protein structure modeling and ligand docking simulation.

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

A careful analysis of a protein protein interface in search of putative small-molecule binding pockets, together with extensive computational protein-ligand docking simulations (virtual screening), will help to improve the rational design of PPI inhibitors.

Several computer programs are used in each receptor-ligand docking simulation and to parameterize and execute all software, manually and accurately, is not a trivial task [ 28].

After an exhaustive execution of a FFR-ligand docking simulation, it is possible to execute new experiments using the same receptor model, with different ligands belonging to a single class (similar ligands), but on a selection of snapshots from the trajectory.

Ligand protein docking simulations play a fundamental role in understanding molecular recognition.

The preparation of each ligand for docking simulation initially included an automatic OPLS atom type assignment and conversion of the 2D sketch-like models (input as the MDL MOL format) into the 3D molecular models.

The coordinates for this ligand pose was then saved and used as a reference coordinate to calculate the reference root-mean-square deviation (RMSD) (Table 1) of the ligand in the docking simulations.

An in silico ligand-receptor docking simulation revealed that GA acts as an 11β-hydroxysteroid dehydrogenase type 2 inhibitor.