Born energy estimates of membrane partitioning of bare and hydrated ions

Range Table - link kcal/mol
Organism Generic
Reference Vorobyov I. et al., Ion-induced defect permeation of lipid membranes. Biophys J. 2014 Feb 4 106(3):586-97. doi: 10.1016/j.bpj.2013.12.027. Supporting material p.10 table S3PubMed ID24507599
Method Abstract: "[Investigators] have explored the mechanisms of uncatalyzed membrane ion permeation using atomistic simulations and electrophysiological recordings." P.586 left column top paragraph: "Here [investigators] have used molecular dynamics (MD) simulations and electrophysiological measurements to better understand and quantify charge-membrane transport processes."
Comments Main text p.590 right column top paragraph: "In contrast, the solubility-diffusion model would be much more selective and lead to significantly higher barriers, as illustrated in Fig. S13. The selectivity could be better reproduced by a solubility-diffusion process in which ions maintain their first hydration shells (refs 2 and 3), because the Born energies for partitioning from water to hydrocarbon would be diminished (Table S3 and Fig. S13B, dashed curves). Such a model, however, yields larger variation in energetics and, most importantly, does not capture the lipid bilayer perturbations observed in MD simulations or the correct PMF [potential of mean force] shape." See notes beneath table.
Entered by Uri M
ID 112549