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The computational study of the interaction between charged, ligand-protectedmetal nanoparticles and model lipid membranes has been recently addressed bothat atomistic and coarse grained level. Here we compare the performance of threeversions of the coarse grained Martini force field at describing thenanoparticle-membrane interaction. The three coarse-grained models differ interms of treatment of long-range electrostatic interactions and waterpolarizability. The NP-membrane interaction consists in the transition from ametastable NP- membrane complex, in which the NP is only partially embedded inthe membrane, to a configuration in which the NP is anchored to both membraneleaflets. All the three coarse grained models provide a description of themetastable NP-membrane complex that is consistent with that obtained using anatomistic force field. As for the anchoring transition, the polarizable- waterMartini correctly describes the molecular mechanisms and the energetics of thetransition. The standard version of the Martini model, instead, underestimatesthe free energy barriers for anchoring and does not completely capture themembrane deformations involved in the transition process.

Au Nanoparticles in Lipid Bilayers: a Comparison between Atomistic and Coarse Grained Models