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The C 1 s peak at 284.6 eV was the referenced binding energy for all the samples.
At the same time explicit constraints are introduced that maintain the binding energy for all decoy ligands above a threshold necessary for successful binding.
In Table 1, the nuclear binding energy for all nuclides is given using Equation 6 and has been compared with the results of liquid drop models (LDMs) and with experimental results.
In Figure 4b, the spin orbit peaks of the Cu2p(3/2) and Cu2p(1/2) binding energy for all the samples appeared at around 935.2 eV and 956.1 eV respectively, which is in good agreement with the reference data for CuO [60].
In Figure 3c, the peaks of the Mn3s binding energy for all the samples displayed at around 77.3 eV and 91.8 eV respectively, which is in excellent conformity with the reference data for Mn [74]. Figure 4d also shows the XPS spectra (spin-orbit doublet peaks) of the Mn2p(3/2) and Mn3p(1/2) regions found with semiconductor doped Mn2O3-ZnO NPs.
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The Ti(2p3/2) line was shifted towards a lower binding energy for an increased Ti content of Si/Ti ratios of 200 to 50.
As the table shows, the binding energies for all studied adsorption cases range from about −1.8 to about −7.8 eV (per cluster).
To aid in the development of new alloys and strengthening models, the solute vacancy binding energies for all 17 RE elements in hexagonal close-packed (hcp) Mg are calculated by density functional theory (DFT) in several solute/vacancy configurations.
We found that the binding energies for all systems lie between −6.90 and −30.13 kcal/mol and are in the order guanidine > arginine > ammonia > imidazole > chitosan > pyridine > m-nitroaniline, which is analogous to the pKa.
The binding score bij is the sum of absolute values of binding energies for all the target sites of miRNA j within the 3'-UTR of gene i.
Subsequently, we estimated the putative binding energies for all non-native protein interaction pairs, and the contribution of motif and context as well as individual positions through in silico alanine scanning experiments, as described above.
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