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Oxygen accessibility of AsLOV2 from MD simulations, calculated using implicit ligand sampling. Left: Dark state oxygen accessibility for wildtype (blue) and F434Y (orange) AsLOV2. An isosurface is shown at a free energy change equivalent to that for moving oxygen from vacuum into bulk TIP3 water (1.97 kcal/mol) (64). Right: Light state oxygen accessibility for wildtype (blue) and F434Y (orange) AsLOV2; isosurfaces are defined as for the left panel.
