PMC

The distributions of the internal water molecules (transparent cyan surface) are shown in the lower figures. The definition of internal water molecules is that water molecules within 7 Å of some amino acids located on the center of helixes.

Crystal structure1DWR of equine MbCO in (a) ribbon and (b) cross-sectional surface (1.4 Å probe) representations, rendered with PyMol (Schrödinger, LLC). Color code: heme (orange), CO (cyan), internal water molecules (red), and xenon binding sites (green).

Results obtained taking into account the solute-concentration dependence of the internal water diffusivity [see Eq. ]. This figure shows the time-dependent variation of [(a)–(c)] the droplet radius , [(d)–(f)] the water diffusion constant at the droplet surface , [(d)–(f), insets] the surface concentration of solutes , [(g)–(i)] the thickness of the outer droplet shell , [(g)–(i), insets] the water concentration gradient at the droplet surface , and [(j)–(l)] the water flux density . The results are calculated using the numerical method described in supplementary material Sec. C.2, which accounts for the solute-concentration dependence of the internal water-diffusion coefficient, for and (first column), and (second column), and and (third column). The solute and water molecular volumes are assumed equal and the values reported in the Nomenclature are used for the molecular volume of water and the water diffusion coefficient in pure water .

Extracted chromatograms obtained using the present FMOC derivatization–on-line pre-concentration and desalting–UHPLC-HRMS method, including derivatized BMAA and isomers in (a) method procedural blank, (b) blank surface water matrix, (c) blank surface water matrix spiked at 5 ng L^-1 with the targeted analytes, and (d) blank surface water spiked at 200 ng L^-1 with the internal standard.