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16 Based on calculated binding affinities to DPP-4, saxagliptin is 10-fold more potent than either sitagliptin or vildagliptin, although this does not translate clinically.
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These volumes are subsequently analyzed to demarcate regions of high cumulative propensity for binding a carbohydrate moiety based on calculated amino acid propensity scores.
Based on the calculated binding affinity to MHC, epitopes were selected for ELISpot assays (IC50 < 50 nM, Supplementary Table 1).
The focus of her thesis research was in computational biology, specifically on calculating binding free energies of protein-protein interactions.
We calculated binding probabilities based on three types of evidence under the normal growth condition (YPD) and the six stress conditions described in Table 1.
(M ) A binding site for each new leading head is then stochastically choosen based on the calculated Boltzmann probabilities calculated in (L ).
In addition, the electrostatic potential binding energy and similarity between the binding sites can be calculated based on the binding pose of the ligand.
In vitro experimental kinetic data were available for the reaction of complexation to FXa. 18, 19 Association rate constants (k on) were calculated based on measured binding affinity (Ki) and dissociation rate constants (k off).
As to immobilized enzyme the absorbed protein was first calculated based on the binding capacity described above, then the activity was determined.
Microdosimetry was calculated based on binding and retention kinetics of 211At to the cells, as well as cellular and nuclear diameters.
The IC50 value (half maximal inhibitory concentration) was calculated based on competition nonlinear binding curve using GraphPad Prism software Version 7.03.
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