Sentence examples for binding simulations were used from inspiring English sources

Density functional based tight binding simulations were used to explore the fundamental charging of graphene nanoflakes, either by an electron-beam or electric current, to determine the effective failure limit with respect to induced charge.

Computational docking and molecular dynamics simulations were used to model binding of demethyl-vancomycin aglycone to MtfA.

Molecular docking simulations were used to investigate the possible binding modes of the selected natural compounds within the active site of caspase-3.

Taking this into account, model simulations were used to explore the differences in binding and gating properties of α1- and α3-containing GABAARs.

In silico computational simulations were used to predict motifs within the p53 DNA-binding domain (DBD) as potential sites for p28 binding.

Molecular dynamics simulations were used to incorporate ligand-induced conformational changes in the binding sites.

Snapshots from the simulations were used to perform MM-GBSA calculations to evaluate the binding free energies of each analog.

Thus, CG simulations were used to model the longer-timescale dynamics of membrane partitioning and eventual VS binding, and AT simulations were used to refine the predicted VS/toxin interface.

(1292) Restricted MD simulations were used to analyze the ionization states, water bridges, and functional roles of lysines in the 2A binding site.

These simulations were used to produce maps of residue residue polar and nonpolar interaction free energies to identify key energetic interactions important for binding through the simulation trajectories.

Computer simulations are used to investigate two features of proteins: ligand binding and ligand entry/exit.