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Appendix 1—figure 1. Free energy profiles for Na+ - carboxylate binding with different pair parameters, compared to CPMD quantum mechanical calculations.Estimated dissociation constants (KD) for each MD model are: CHARMM27 (rmin = 3.06 Å) 0.6 ± 0.2 M; CHARMM27* (rmin = 3.12 Å) 0.9 ± 0.2 M, CHARMM27* NBFIX (rmin = 3.19 Å) 1.8 ± 0.2 M; and CHARMM27* NBFIX (rmin = 3.23 Å) 1.8 ± 0.3 M; to be compared with experimental values discussed in the Appendix.DOI: http://dx.doi.org/10.7554/eLife.24630.011 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

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