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Except 2, the back-donation effect of Ru ← M, arising from the delocalization from s valence orbital of M2+ to the valence orbital of Ru, is against the P Ru → M delocalization and results in the upfield 31P chemical shifts in 4. Meanwhile, the binding energies indicate that complex 4 is stable and can be synthesized experimentally.
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Furthermore, the inset showing the high-resolution N1s spectra reveals the presence of nitrogen atoms with three different binding energies, indicating that there are at least three typical nitrogen states: pyridinic (ca. 398 eV), amino (ca. 399.05 eV), and pyrrolic (ca. 399.63 eV) [35].
We found that ≈80% of changes in the total activation energy resulted from changes in the enzyme substrate binding energy, indicating that substrate selectivity in the small pocket is controlled predominantly by the binding step (KM) rather than the catalytic step (kcat).
More negative binding energies indicate more stable complexes.
The predicted binding free energies indicate that the E119G mutation in NA confers resistance to all of the three studied inhibitors.
Decomposition of the enthalpic and the entropic contributions to the binding free energies indicate that the recognition of the histone peptides is mainly driven by favourable van der Waals interactions.
The shift of the Ge 2p binding energies indicates the formation of Ge suboxides [40].
As can be seen in Figure 7, the values for the mixed oxide films are positioned between these two binding energies, thus indicating that Si as well as Eu atoms are located in the immediate environment of the same oxygen atom.
A negative binding energy indicates an exothermic chemical interaction between Na and MoS2.
The predicted binding energy reflects the binding potential of the miRNA to the target site: a lower binding energy indicates a higher binding potential.
Overall binding free energy indicated that the electrostatic energy was the major force discriminating NADH from NADPH.
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CEO of Professional Science Editing for Scientists @ prosciediting.com