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Finally, docking results were analyzed by visualizing several interactions of compounds within binding pocket of proteins.
In addition, the steric structure of ligand was also critical for an appropriate interaction with the binding pocket of proteins.
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The latter selects the ligand with appropriate size that can well fit the binding pocket of protein.
The steric hindrance may prevent Mal ligands of larger sizes from approaching the interacting amino acid residues in the binding pocket of protein.
The development of an HRS system based on fluorescence enhancement in the (ATP) binding pocket of protein kinase p38 was demonstrated by Falck et al. [ 61].
The benefit of docking is to identify the binding mode of ligands in the binding pocket of protein through specific key interactions and to predict the binding affinity between the protein-ligand complexes [ 32].
The root mean square deviation (RMSD) for both the modeled protein and the docked ligands within the binding pocket of protein were calculated for the entire simulations trajectory with reference to their respective first frames.
Mutations in the ATP binding pocket of protein kinases that prevent or reduce binding of inhibitory compounds most frequently occur at a particular residue in the hinge region between the N and C lobes, positioned to control access to a hydrophobic pocket that helps anchor kinase inhibitors to the active site.
The compound library contained compounds presumed to have an increased probability of binding to the conserved ATP-binding pocket of protein kinases.
Protein-ligand docking programs are used for the placement of small molecules within the binding pocket of target proteins (receptors) and to rank them according to their binding affinity [9, 10].
We, therefore, solved the structure in the presence of an alternative cryoprotectant, paratone-N, which does not bind in the binding pocket of the protein.
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