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. 2008 Dec 8;105(50):19672–19677. doi: 10.1073/pnas.0810712105

Fig. 5.

Fig. 5.

Computed IR spectra for 3 additional key mutants (5 independent 2-ns trajectories each) studied experimentally (4). (A) S193A. (B) Y83F. (C) R82Q. For all mutants, the excess proton remains partially delocalized between Glu-194 and Glu-204 during SCC-DFTB/MM simulations, thus the continuum band in the 1,800- to 2,000-cm−1 region is observed in all cases, in agreement with experimental observations.