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The optimized models were docked with ATP with the automated ligand docking program ASEDock2005 [22] (Ryoka Systems, Japan) operated in the Molecular Operating Environment.
The SAXS-based dimer models were docked into the remaining density.
In the case of 2ZUO*b, all 10 top models were docked along the length of the monomer.
These models were docked into cryo-EM maps using the RSRef program (Chapman 1995) as described earlier (Gao et al, 2003).
Atomic models were docked into the EM density using the sequential fit routine of Chimera and superimposed using the matchmaker command (Pettersen et al., 2004).
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In Figure 7A DNA-bound Hin dimer models are docked to the Fis dimers on the enhancer in a manner approximating the Fis-Hin subunit contacts in the invertasome model.
This is evidenced from the accuracy in wFReDoW results, which contain 96% of the snapshots within the set of the 100 best FEB values when only 67% of snapshots from the FFR model were docked.
The inhibitors, doxytetracycline (green) and rolitetracycline (blue) were docked on the outside of the binding pocket and extended into the pocket while the non-inhibitory compounds (CPK model) were docked inside the pocket (Figure 2B).
Firstly, candidate ligands filtered out by the former pharmacophore model were docked into PXR with four different energy scoring functions.
Using the structure 2CMR as a guide, the CR6261 model was docked in the region of helix 38 55.
The model was docked into a major density feature adjoining the position of the tag and matching its size and shape.
Related(20)
models were coupled
models were grounded
models were secured
models were attached
models were anchored
models were located
models were linked
models were gone
models were launched
models were wrong
models were analyzed
models were sent
models were interspersed
models were cut
models were discontinued
models were veiled
models were based
models were trained
models were put
models were tested
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