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
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