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. Author manuscript; available in PMC: 2022 Nov 4.
Published in final edited form as: J Phys Chem B. 2021 Oct 26;125(43):12072–12081. doi: 10.1021/acs.jpcb.1c06360

Figure 3.

Figure 3.

(A) Imaginary and (B) real components of the psp SFG response of the O-H stretch of water around a pentamer of (L-) LK7β (red) and its (D-) enantiomer (blue) at the vacuum-water interface (see Figure 1 for structure) as well as a pure-water interface with the same simulation box size (black). Spectra are averaged over 10,000,000 frames from 100 ns of molecular dynamics simulation. Spectra are unnormalized.