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The major part of reported binding was performed at neutral pH as β-lg does not bind easily hydrophobic ligands at low pH.
All these compounds are novel hits, with no reported binding to/activity against PTPs.
Nine small molecules are novel hits with no reported binding to/activity against DHFRs.
This value is within the range of the reported binding energy of Mg in indium-rich GaInN and InN [22].
All the reported binding energies (BE) data have been calibrated to the Au4f peak at 84.5 eV.
This value is consistent with the reported binding energy for Zn2+ in the bulk zinc oxide [12].
Our in silico model allows also the rationalization of the so far reported binding data for minigastrin-based radiopharmaceuticals.
The herein reported binding mode can be also used to rationalize much of the binding data reported so far for minigastrin-based vectors and radiopharmaceuticals.
Another interesting small molecule, with no previously reported binding to DHFR, was NSC80735, with a KD of 1.7 μM and a MIC of 10.9 μg/mL against HCT-116 (Additional file 1: Table S3).
The 0.21 eV value for the quantity HA of a H2 molecule on a Cu surface atom is approximately an order of magnitude less than the reported binding energy of between 2.0 and 3.3 eV for a H atom on a Cu surface atom [42, 43].
We have carried out high-level quantum chemical computations followed by molecular docking studies on a set of 17C5-arylidene rhodanine isomers to provide insights into the binding modes with different reported binding pockets of the nonstructural protein 5B (NS5B) polymerase that contribute to the hepatitis C virus (HCV) inhibition.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com