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Each molecule sits on an inversion center positioned within the central bridging arene ring and the two gold atoms display a linear geometry (Scheme 1; Figure 2).
The water bridges were detected in MD simulations as water molecules for which at least two atoms display a distance smaller than 2.5 Å to a protein acceptor or donor groups.
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This indicated that the protonation of the nitrogen atoms displays a determinant role in the voltammetric oxidation, being both prodrugs more easily oxidized than PQ protonated forms, in the order: SPQ < MPQ < PQ.
In ligand-free active HSA-heme, the heme-Fe atom displays a four- or five-coordinated heme-Fe atom, whereas inactive HSA-heme shows a six-coordinated heme-Fe atom.
After oxygen intercalation, the N-doped graphene layer decouples from the substrate preserving the incorporated nitrogen atoms, which display a subtle dependence of the STM contrast.
Although the side chain direction of C122S residue was slightly different, the overall backbone position was nearly identical to that of the oxidized form and superimposes on the structures of Cα atoms that display a root-mean-square deviation of 0.19 Å.
The top-layer C atoms display sp3 bonding configuration.
The difluorinated alcohols E and F, both featuring diastereotopic fluorine atoms, display the same set of conformational minima, but the presence of the C5 methyl group significantly affects their relative populations (Table 3).
We find a paramagnetic state for 21 Pd atoms ordered on one layer, whereas 33 atoms ordered on two atomic layers display a net magnetic moment.
On average, both the nanoparticle and baseline fluid atom display an initial sharp movement towards the cold region of the domain ('kick') followed by a slow recovery towards the hot region.
Additionally, the analysis of the neutron data yielded accurate anisotropic displacement factors for all the atoms, displayed in Fig. 2.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com