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To assess how these models handle multiple-metal interactions, metal gill binding models for two to six metals were created and their behavior tested against the toxic unit (TU) concept assuming strict additivity.
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Figure 1a shows the N s_mt, N s_tb, and E p a−E s c (energy difference between anion p orbital and cation s orbital in the tight-binding model) for five valence-skip candidate compounds.
The data of several experiments were pooled and fit to the one site binding model for the best-fit estimates of the BMAX and KD using MLAB-PC as previously described [28].
Second, we constructed the binding model for ztz240 to KCNQ2.
The binding data best fit to a 2 1 binding model, suggesting two binding modes for S20 on HA.
We have also applied FEATURE to function prediction in RNA structures with two magnesium binding models, one for diffuse binding and one for site-specific binding [ 30].
The rapid binding approximation of the TMDD model for two drugs competing for the same receptor was used for simulations.
For t-DPPO, the nucleophilic attack was modeled for two binding orientations, placing one of the two epoxide carbon atoms closer to the nucleophile.
We apply the linkage models to the binding data for two published noncovalently oligomeric ligands: one targeting a small molecule (phosphocholine) and the other targeting a soluble protein (tumor necrosis factor α).
Both GSP and KWON tight-binding models give seven vacancy structures of comparable formation energies (except the tetrahedral for GSP and C2v for KWON).
We consider a simple theoretical model for two interacting transcription factor (TF) species, searching for and binding to two adjacent target sites hidden in the genomic background.
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