Sentence examples for binding conformations close to from inspiring English sources

Unrestrained molecular dynamics simulations explore binding conformations close to each other, hence the docking poses obtained were clustered by root mean square deviation (RMSD) in order to avoid selecting conformations that interconvert during the simulations time scales.

We saw that Autodock reproduced docking conformations close to crystal structures if the binding site were chosen to be the searching region.

Hence, conformations close to each other in the RMSD space will cluster together.

Overall, a greater secondary structure stability is observed for conformations closer to the crystallographic structure.

The essence of the NEM procedure is that it generates a local minimum conformation closest to the starting conformation.

The positively charged Arg-201 may attract Pi in the cavity before reaching its binding position, close to Arg-120, in the intermediate conformation.

There are two possible causes for this change in binding conformations (from linear to curved).

It is still not clear how these different binding conformations make contributions to binding affinities.

We mapped the cation binding site close to the anion binding site and established a specific mechanism of inhibition occurring only in the closed conformation of the enzyme when the catalytic cysteine is phosphorylated and the catalytic aspartate moves into the active site.

In both these enzymes, the tertiary structure remains intact and the metal-chelating ligands adopt conformations that are close to their metal-bound conformations.

For the WT, mutants, and polymorphic variants, docking against the ensemble of molecular dynamics conformations identified native-like binding poses of ATP close to the previously reported crystal structure of the ATP-bound state.