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Convergence to a stable posterior sample of values was assessed by visually inspecting the traceplot of simulated values and with the R coda package to calculate the Brooks-Gellman-Rubin statistic, which compares within chain variation to across chain variation (Plummer et al. [2012]).
In the current study a permutation within chain was employed as proposed by Che and Xu [ 54].
The first is the mutation step, which simply is the within chain move we described in the previous section.
In addition, 30 FAD-binding residues were accurately predicted within chain H of D-amino acid oxidase (PDB ID 1DDO) [ 35] with 14 false positives.
Our method also accurately predicted 23 NAD-binding residues within chain C of 5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase (PDB ID 2D4E), with only eight false positives.
Our method accurately identified 21 NAD-binding residues within chain A of D-2-hydroxyisocaproate dehydrogenase (PDB ID 1DXY) [ 24, 25], with ten false positives.
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Convergence of a vanilla PHS algorithm is proved for the case of Metropolis–Hastings within-chain updates.
This method compares within-chain and between-chain variability for multiple chains starting at over-dispersed initial values.
When the factor R approaches 1 the within-chain variance dominates and the sampler has forgotten its starting point.
This diagnostic compares the "within-chain" and the "inter-chain variance" of a set of multiple Monte Carlo chains.
In addition, some amino acids, such as aspartic acid, can racemize within-chain via the formation of cyclic succinimide molecules (Geiger and Clarke, 1987; Radkiewicz et al., 1996; Collins et al., 1999).
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