Sentence examples for docking simulations from inspiring English sources

Molecular docking simulations obtained at lowest energy conformation, highlighting potential hydrogen contacts of compound 11 for iNOS.

Then, after inositol-1-phosphate was fixed in the best position, CDP-inositol docking simulations were run.

In the "Target prediction" component, the user can see the results of newly predicted target proteins of major constituent compounds by performing docking simulations and machine learning techniques.

Potential target proteins of these constituent compounds were predicted by docking simulations and machine learning methods based on large-scale omics data (e.g., genome, proteome, metabolome, interactome).

Molecular docking simulations were performed using the software Autodock 4.2 Vina along with AutoDock Tools (ADT 1.5.6) using the hybrid Lamarckian Genetic Algorithm (LGA) as our previous studies33.

The docking simulations revealed that the bioactive degradation products should make important contribution to the experimentally observed enzymatic inhibition activities of curcumin.

The shortlisted compounds from molecular docking simulations were further screened in 3 tiers of Toxicity, RO5 and absorption distribution metabolism excretion (ADME).

Then, after inositol-1-phosphate was fixed in the best position, CMP docking simulations were run with a single flexible residue, Arg365.

The carboxylate of Asp309 was protonated before docking simulations.

b Following submission, the server will model the mutant structures and perform docking simulations.

We carried out docking simulations to investigate the possible 4 anthocyanins-binding site on BSA.