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Exact(6)
This was done using both the measurements of residue Accessible Surface Area (ASA) and the minimum atom distance to the antibody.
Residue pairs with an 8 Å minimum atom distance between the residues are defined as true positive contacts, and precision = TP/ TP + FP).
In total 80% of the interacting residue pairs in the known 3D structure parts of the synthase complex (7 pairs of subunits) are correctly predicted (threshold: 10 Å minimum atom distance between two residues).
For the definition of surrounding area, we continued to use distance-based method: antigen residues with minimum atom distance to binding antibody less than 6Å, that are not B-cell epitope residues, were incorporated as components of the surrounding area.
Inter- and intra-protein crystal structure contacts at minimum atom distance cutoffs of 5/8/12 Å are shown as dark/middle/light gray dots, respectively; missing data in the crystal structure as shaded blue rectangles.
Euclidean distance was calculated between atom a i and a j with their coordinates a i(x i, y i, z i) and a j(x j, y j, z j) in the PDB structure data, d i j = x i - x j 2 + y i - y j 2 + z i - z j 2 Antigen residues r i whose minimum atom distance to the binding antibody is less than 4Å were also incorporated in epitope.
Similar(54)
Here, the ( min ) expression selects the atom detected in the noisy (or denoised) image, which is nearest to the one detected in the ground truth and the comparison with Δ c min ensures that atoms are only matched if their distance is less than half the minimum inter-atomic distance.
As in the definition of the detection fraction (26), here the ( min ) expression selects the nearest atom and the thresholding operator ( {Y}_{frac{1}{2}varDelta {c}_{min }} ) ensures that atoms are only matched if their distance is less than half the minimum inter-atomic distance.
A pairwise distance calculation between the atoms of the environment generates an atom distance matrix, which accounts for a wide spectrum of distances, from short to long range.
A cumulative distribution is obtained from an atom distance matrix, which is a pairwise distance calculation between atoms of the environment.
The distance between two amino acids was taken to be the minimum of the atomic distances between the two residues: where i and j represent all atoms in amino acids 1 and 2, respectively.
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