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. Author manuscript; available in PMC: 2021 May 12.
Published in final edited form as: J Chem Theory Comput. 2020 Apr 30;16(5):3430–3444. doi: 10.1021/acs.jctc.0c00191

Figure 5.

Figure 5.

Ion interaction maps around the T12/T21 c-kit2 GQ with the Drude-2017 FF from simulations of the isolated GQs in KCl, NaCl, and LiCl. The isosurface value for ion sampling was set at an occupancy threshold of ≥1%. The displayed percentages reflect the persistence of each ion at the indicated location across the three replicate simulations, expressed as the fraction of snapshots in which an ion was aligned with the tetrad stem (see Methods).