Sentence examples for use the molecular docking from inspiring English sources

We use the molecular docking screening to select ligands, and then we apply molecular dynamics (MD) simulation to investigate variations from protein ligand interactions.

Twenty-two HLA-B*57 01 HLA-B*57 01inders were identified using the molecular docking protocol.

The binding mode of this compound in tubulin was predicted using the molecular docking simulation.

In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.

We modeled the bilirubin binding using the molecular docking software GOLD [ 63].

The antibody-antigen docking analyses were conducted using the molecular docking and visual screening program AutoDock vina [ 40].

The antibody-antigen complex models were generated using the molecular docking that predicted the most favorable binding interaction.

We modeled the UDPGA and bilirubin binding of UGT1A1 by using the molecular docking program GOLD (Genetic Optimization for Ligand Docking) [ 63] with default genetic algorithm parameters.

Having established the kinetic network and assigned residues to particular processes, structural models of the excited states were calculated using the molecular docking program HADDOCK.

As part of an evaluation of different approaches to predict compound affinity for nuclear hormone receptors, we used the molecular docking program GOLD and a hybrid scoring scheme based on similarity weighted GoldScores to predict potential PXR agonists in the ToxCast database of pesticides and other industrial chemicals.

RMSD was lower than 2Å, indicating that the methodology used in the molecular docking simulation is appropriate.