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Docking study was performed to study the binding orientation and affinity of synthesized compounds on the ER-α enzyme.
Docking study was performed to study the binding orientation and affinity of synthesized compounds for RT enzyme.
Molecular docking enables the evaluation of preferred binding orientation and affinity of small molecules to their protein targets.
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Glide docking was used to study the binding orientations and affinities of MBDC with tankyrase as target protein (Fig. 7).
X-ray and modeling studies were used to understand ligand binding orientation and observed affinity.
Thirteen of 20 ligands could be accommodated in a catalytically active binding orientation, and predicted affinities correlated well with experimental turnover and inhibition.
Soluble PtdIns(4,5 P2 and PtdIns 3,5 P2 also interact with the canonical PI binding site by the same assay, inducing large CSPs, especially in β7, that suggest a modified binding orientation and slightly higher affinity (supplementary Fig S6 online).
The validation results show that the constructed Cdk5 template is a good model system for predicting ligand binding orientations and binding affinities.
This model is well supported by multiple lines of evidence from phi29 [ 16- 21] and T4 DNA packaging motors [ 22] as well as bacterial FtsK [ 23], such as dsDNA affinity binding properties, observed cooperative and sequential subunit actions, predicted ring sizes, proper DNA binding orientation and subunit angles.
In conformity with other P-ATPases, the free energy of ATP is utilized by copper ATPases through formation of a phosphoenzyme intermediate, yielding protein conformational changes that affect orientation and affinity of cation-binding sites.
The authors used an NMR based method to determine the binding orientation of low-affinity inhibitors.
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