Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes
Free energy surfaces associated to the adsorption of metal cations (
, 
, 
, and 
) in biological environments have been computed by metadynamics simulations. In all cases, the systems were modelled using the CHARMM36 force field. The free-energy landscapes unveil specific binding behaviour of metal cations. So, 
and 
are more likely to stay in the aqueous solution, and can easily bind to a few lipid oxygens by overcoming low free-energy barriers. Differently, 
is most stable when bound to four l
-Abstract Truncated-
Publisher URL: http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1391383
DOI: 10.1080/08927022.2017.1391383
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