Sentence examples for step conformation from inspiring English sources

The impact of receptors bearing the highest AUROC values during the model selection step (conformation 4 and 19 for D3R and M2R templates, respectively) proves that the performance of individual homology models has little influence on the obtained results and, in some cases (conformation 19 based on M2R in screening against ZINC subset – Figure 2c), can even lower VS performance.

The two consecutive methylations affected the step conformations in the same way as the combination of the single methylations, except for the roll parameter.

It was proposed that kinetic competition between a switch to the second-step conformation and the ATP-dependent rejection of substrate mediated by Prp16 serves as the basis for the control of fidelity [ 194].

In this structure, the orientation of the nitroalkene is determined by the stepped conformation 36 of the salen ligands.

This result suggests that the K87 nucleophile helps maintain the protein in the step 3 conformation once isomerization into that conformation has occurred.

In a first step, alternative conformations of a given binding site are extracted from an arbitrary selection of protein structures, e.g. the current version of the Protein Data Base (PDB).

At the initial step, 3D conformations of the training set inhibitors were generated by using "3D-QSAR Pharmacophore Generation protocol" with the Best, Fast, and Caesar generating algorithms, respectively, based on the CHARMm-like force field.

The comparison of results between the 2 doubly modified structures, with different positions of modifications, confirms that DNA conformational flexibility depends on the presence of particular sequences, and that the neighboring steps influence the conformation adopted by each step.

The nonbonded pair list was updated every 10 steps and conformations were stored every 0.5 ps.

The first step, involves a conformation change associated with exposure of the N-terminus.

Thus, a 12 ns MD A1 was performed in order to verify the reliability of 1bhs as step 1 enzyme conformation.