Sentence examples for binding affinities with an from inspiring English sources
We used rigorous free-energy perturbation (FEP) methods to calculate the antigen-antibody binding affinities, with an aggregate underlying molecular-dynamics simulation time of several microseconds (∼2 μs) using all-atom, explicit-solvent models.
We also were the first to estimate binding affinities with a high-level QM method with large basis set for which dispersion and polarization are treated properly [52].
These models predicted human corticotropin releasing factor-1 receptor binding affinity with an accuracy of ≥85%.
The results of the saturation curves imply that ATP accessibility to the single-stranded region is critical to the experimentally measured binding affinity with an observed tunability over 4 orders of magnitude.
Areas covered: The authors review the use of MM/PBSA and MM/GBSA methods to calculate ligand-binding affinities, with an emphasis on calibration, testing and validation, as well as attempts to improve the methods, rather than on specific applications.
Analysis of the results from this experiment (Table 2) revealed that the N32D mutation caused the greatest increase in ATP binding affinity, with a Kd of 360 nM, relative to protein 18-19, which binds ATP with a Kd of 1100 nM.
Among the synthesized compounds, N-2′-chlorobiphenylylmethyl 2-methoxyphenylpiperazinylpentanamide 1 8 showed the best binding affinity with a Ki value of 8.69 nM and it was verified as a novel antagonist according to functional assays.
In addition the substitution analysis indicated which amino acids were most preferred at anchor residues in the lead peptide, generally leading to an increase of binding affinity with a factor of 2. Next we tested which combinations of such preferred amino acids yielded the best results.
