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The putative binding mode for each compound was proposed.
Molecular docking simulations complemented ESI-MS experiments by providing the protein ligand interaction profile of each complex and displaying the binding mode for each interaction.
A major challenge of these approaches is the correct assessment of the resulting docking poses to identify the most likely binding mode for each molecule and generate a relative ranking of different molecules [2].
The results of these molecular docking simulations suggested a similar binding mode for each of the P2X7 antagonists.
Similar(56)
These measurements allowed us to determine the dominant, intrinsic binding mode for SSB at each concentration of salt used in our single molecule experiments.
By distinguishing the presence of each binding mode for wild-type Doc domains, the single-molecule biophysical approach presented here based on differences in mechanical hierarchies will facilitate further study into the significance of the dual binding mode.
Cheng, X. et al. Structural basis of FYCO1 and MAP1LC3A interaction reveals a novel binding mode for Atg8-family proteins.
Xu, C. et al. Structures of human ALKBH5 demethylase reveal a unique binding mode for specific single-stranded N6-methyladenosine RNA demethylation.
By combining all crystal structures solved here, a comprehensive binding mode for a substrate is proposed.
Molecular dynamics simulations revealed a common binding mode for these inhibitors, involving association to the TDP2 DNA-binding cleft.
In this paper computational evidence corroborating the experimentally observed type I agonistic binding mode for estradiol (E2) and diethylstilbesterol (DES) and the type II antagonistic binding mode for 4-hydroxytamoxifen and raloxifen is presented.
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