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Re-docking PEX into the Ll6PGDH resulted in a docking pose close to the crystallographically determined binding mode (RMSD 1.16 Å) with the phosphate group interacting with the two arginine residues (447 and 289) and the Tyr192 hydroxyl group (Fig. 3B).
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We call an antibody antigen pose close-to-native if its interfacial root mean square deviation (I rmsd) is <10 Å.
In addition, docking correctly identified the pose closest to the crystallographic observed one as being the most favorable for 7 out of 10 ligands.
For all complexes, except 4DFR (RMSD > 5.00 Å), the program found ligand poses close to the experimentally determined ligand pose.
To elicit the rare predator hoos, we presented a series of fake predators, in realistic poses, close to the ground (terrestrial predators: tiger, clouded leopard), 1-2 m above ground on a low branch (arboreal predator: reticulated python) as well as in the canopy (aerial predator: crested serpent eagle).
From the poses in Figure 5 and their energy distribution, docking with single-objective can find lower energy pose, but whether the pose is close to the native pose depends on whether the adopted scoring function has an energy minimum near the native pose.
On the opposite, there are numerous targets with excellent docking results, whose RMSD of the top-rank pose is close to zero, which obtained a very poor BEDROC score, close to zero, the worst score.
Sometimes high frequency traders pose themselves close to the stock exchange, using the advantage of information obtained some milliseconds earlier than traders further away, due to their proximity.
The second solution (feat) involved the use of features extracted from the image to get closer to the real pose before starting the minimization.
Then they assembled; they posed, as close to a first family of letters as America is likely to have.
Their posts are full of crazy feats, like zip-lining, hard-core partying and posing perilously close to rooftop edges and subway platforms.
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com