Sentence examples for most populated conformations from inspiring English sources

We sample the macrocyclic scaffold of the unbound ligand by parallel tempering simulations and dock the most populated conformations to yeast HSP90.

These were previously derived from the most populated conformations in a representative subset of the PDB database and can be considered as "low-energy" conformations (21).

These structures for the possible protonation sites for the three isomers can be found in the Supporting Information, but the most populated conformations are shown in Figure 6.

Some of the 8 conformations have the oxime group pointing to Asp74 and Tyr341, whereas the most populated conformation has the oxime group away from Asp74 and Tyr341.

The most populated conformation for 4,4′-MDA is shown in Figure 6a.

Simulations of the free glycopeptides were initiated from the most populated conformation of the bound glycopeptides.

In all cases, the g_ g is systematically calculated to be the most populated conformation, though it is the absolute energetic minimum only for 1 a, 4 a, 6 a, 7 a and 9 a.

This result corresponds to extrapolation of the most populated conformation of maltose into a helical structure, and the increased stability of maltohexaose explains the low solubility of amylose, which would not be expected from the flexibility of maltose.

An overlay of the coordinates of the highest-resolution structure (PDB code 1FJG) with the most populated mode conformation in aqueous solution (i.e., the Family 1 linkage conformation) demonstrates that (within error of the crystal structure) the most populated conformational family in aqueous solution is the same as the bioactive conformation (Fig. 3).

Notably, while the docking confirmation of wild-type KIF1C and Rab6A involving loops 6 and 10 was highly enriched (125% increase over the next conformation), the most populated confirmations between Rab6A and KIF1A or KIF1C loop 6/10 mutant was only enriched 2%and12%2%, respectively, over their next conformations.

A detailed analysis of conformational states populated in solution using powerful experiments able to detect and analyse the most rarely populated conformations (Table 1), therefore, is crucial for our understanding of the molecular events involved in the initiation of the amyloid cascade.