Sentence examples for binding mode and binding from inspiring English sources
Furthermore, the developed template was applied to predict binding mode and binding affinity of thirty-six known Cdk5 inhibitors.
Molecular docking and DFT-based ab initio studies using B3LYP functional in association with triple-ζ basis set (TZV) proposed binding mode and binding energies of ligands in the active site of the receptor.
In addition, recent studies show that polarization effects are important for both binding mode and binding affinity predictions (Cho et al. 2005; Xu and Lill 2013).
As such, future studies should be performed using molecular dynamics to analyze the binding mode and binding affinity of fenofibrate at both A*33 01 and B*57 01 variants.
A molecular docking method is defined as the prediction of both the binding mode and binding affinity of a query ligand (such as a small-molecule drug) against a receptor (such as a target protein) (Brooijmans and Kuntz 2003; Sousa et al. 2006; Grinter and Zou 2014a, b).
In order to validate a fragment as an interesting starting point, its binding site, binding mode and binding affinity have to be characterized.
These results, together with those binding modes and binding affinities distinguished in individual PTPs, provide insight into the structure-based design of inhibitors for YopH and SptP.
To investigate enzyme ligand interactions in yeast hexokinase isoform PII under physiological conditions, we utilized the technique of Saturation Transfer Difference NMR (STD NMR) to monitor binding modes and binding affinities of different ligands at atomic resolution.
In the present study, we investigated the detailed binding modes and binding free energies for G6PD interacting with a promising series of recently developed inhibitors, i.e., the steroid derivatives, by performing molecular docking, molecular dynamics (MD) simulations, and binding free energy calculations.
It becomes interesting to perform in silico prediction of binding modes and binding free energy calculations of some of the compounds against some selected targets.
