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Appendix 1—figure 3. Estimated Na+→K+free energy perturbations for PDBs 4NTW (left graphs) and 2QTS (right graphs) with modified ion parameters.Results in panels A, B and C are as in Figure 2—figure supplement 1B,C and D, respectively, but with change in ion-carboxylate parameters to that of Marinelli et al. (2014), with rmin = 3.19 Å for Na+ and rmin = 3.52 Å for K+, instead of the usual mixing rules for CHARMM27*.DOI:
http://dx.doi.org/10.7554/eLife.24630.013 Image published in: Lynagh T et al. (2017) © 2017, Lynagh et al. This image is reproduced with permission of the journal and the copyright holder. This is an open-access article distributed under the terms of the Creative Commons Attribution license Larger Image Printer Friendly View |