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Using in silico docking methodology, these were evaluated to determine those that exhibited affinity for the AMP binding site.
In the heart of the docking methodology is the notion of steric and physicochemical complementarity at the protein-protein interface.
We tested a set of boron containing arylethanolamine derivatives on the human and guinea pig β2 adrenoceptor (β2AR) 3-D structures by docking methodology.
In docking methodology, only ligand is flexible in a rigid active site.
As we noted in our proof-of-concept study [44], there appears to be an inconsistent application of the molecular docking methodology when studying HLA systems.
The main advantages of using molecular docking methodology are to analyse the binding modes of the ligand with the target, compare binding energies of various ligands, and estimate stability of docked ligand-target complexes.
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We have applied pharmacophore generation, database searching, docking methodologies, and experimental enzyme kinetics to discover new structures for design of di-zinc metallo-β-lactamase inhibitors.
To inhibit the PDE5 activity, integrated computer-aided drug design technologies were utilized to generate pharmacophore modeling, database screening and docking methodologies.
However, despite the fact that different docking methodologies were performed, the compounds tested made interactions with the same amino acid residues.
Docking methodologies use the knowledge of three-dimensional structure of a receptor in an attempt to optimize the bound ligand or a series of molecules into the active site.
This paper presents DOCK, a methodology to design an intelligent knowledge-based system that aims to support the knowledge management process.
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