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(A) RDF of O*-Os between the excess proton complex and serines in the protonated LS2 channel. The first peak predicted by SCC-DFTB method reveals that the hydronium is directly hydrogen bonded to serine side chain hydroxyl groups for significant amounts of the simulation. (B) The RDF of O*-O, where O includes both Ow and Os. Compared with Figure 9(A), the coordination numbers indicate that the serine side chains exacerbates the overcoordination issue of O* in SCC-DFTB simulations.
