Figure 2
Effect of heavy atoms on electronic damage in lysozyme. (a) Snapshots of the free-electron energy distribution for the light-atom control (blue), lysozyme in water (orange), lysozyme.Gd in 0.1 M Gd solvent (green) and the target of lysozyme.Gd in 0.1 M Gd 10% NaCl (Nass et al., 2020 ) (red). Inset plots show the distributions at the scale of the thermalized electrons. Snapshot times are denoted relative to the pulse's peak intensity (t = 0 fs). (b) Corresponding evolution of the average occupancy of the electron orbitals of carbon in the light-atom control (broken lines) and lysozyme.Gd (solid lines); the black dotted line traces the temporal pulse profile. Each simulation used a 15 fs FWHM Gaussian pulse with a fluence of 1.75 × 1012 7.112 keV photons µm−2. |