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Docking study indicated that the new inhibitors assumed binding modes similar to that of Ertiprotafib.
For each potential binding site in the region, we selected 20 virtual RNA fragments that encompass the assumed binding site.
The two aromatic moieties of the ligand are positioned in hydrophobic pockets of the assumed binding site (Fig. 10).
PyMOL was used to calculate the distances of hydrogen bonds as measured between the hydrogen and its assumed binding partner.
The mixed inhibition model consistently resulted in the overall best fit with the lowest AIC value regardless of the assumed binding model.
If this is adopted for P. falciparum, it literally turns the current model for protein export inside out: instead of the previously assumed binding of the PEXEL export motif to PI3P and subsequent processing of the PEXEL within the ER, cytosolic acetylation of the processed N-terminus would place these events to the outside of the ER.
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The rate constants for these steps are k on (for the sake of generality we assume binding can be reversible, with a dissociation rate constant k off ) and k+, respectively.
In this simple regulatory model, we assume binding site motifs match exactly one sequence of length n, but in practice most binding site motifs match several sequences; therefore, we cannot use the length of known binding site motifs to accurately parameterize n.
5 Quinol inhibition of the transhydrogenase and NADH-Q reactions did not appear to be competitive and therefore was evaluated using a relationship assuming binding to a single discrete site as described by eq 6, where FA is fractional activity and f is the fraction of activity remaining at an infinite quinol concentration.
Specificity for albumin-binding was assumed when binding to the anti-BL Ab was less than binding to the anti-albumin Ab (ratio of BL to albumin <0.5).
We assumed IP3 binding induced an IP3R conformational change that blocked additional IP3 binding and exposed three calcium binding sites.
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