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In summary, these data suggest that the secondary low-affinity conformation of the β1-adrenoceptor may be a consequence of negative cooperative interactions between 2 orthosteric binding conformations within a β1-adrenoceptor homodimer.
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We used docking simulations to calculate their lowest-energy binding conformations within the thyroxine binding sites of human TTR, thereby providing corroborating evidence for their high-affinity binding, and insight into potential binding orientations.
Their predicted binding conformation within the large cavity of ABCB1 is yet to be determined.
Given a crystallographic binding conformation or a three dimensional computational binding hypothesis, the program identifies the global minimum conformation, the local minimum closest to the input conformation as well as four intermediate conformations between the input and the local minimum.
a The predicted binding conformations of each drug for both wild-type and mutant ABL1.
A phosphorylation site mutant of OmpR reveals different binding conformations at ompF and ompC.
Additionally, a docking model predicted the binding conformation of WHI-P154 within the transmembrane region of homology-modeled human ABCG2 transporter.
Flexible overlay calculations of a ketoamide inhibitor with a sulfonamide inhibitor revealed a single conformation of each that gave significantly better overlap of key pharmacophore features than other conformations and thus suggest a possible binding conformation for each class.
Integrins have two alternative conformations, a closed, low-affinity ligand-binding conformation and an open, high-affinity ligand-binding conformation.
After light was turned off, the excited-state conformation returned back to the ground-state conformation within a few seconds.
The phthalazine moiety adopts two mutually exclusive conformations within the binding site with a more deeply buried position in approximately two-thirds of the molecules within the crystal lattice.
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