Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 20, Pages 10927-10935Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b12148
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Funding
- European Research Council (ERC) under the European Union's Horizon research and innovation programme [677513 - BioMNP]
- CINECA [HP10CGNEGB]
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The computational study of the interaction between charged, ligand-protected metal nanoparticles and model lipid membranes has been recently addressed at both atomistic and coarse-grained levels. Here we compare the performance of three versions of the coarse-grained Martini force field at describing the nanoparticle-membrane interaction. The three coarse-grained models differ in terms of treatment of long-range electrostatic interactions and water polarizability. The NP-membrane interaction consists of the transition from a metastable NP-membrane complex, in which the NP is only partially embedded in the membrane, to a configuration in which the NP is anchored to both membrane leaflets. All three of the coarse-grained models provide a description of the metastable NP-membrane complex that is consistent with that obtained using an atomistic force field. As for the anchoring transition, the polarizable-water Martini correctly describes the molecular mechanisms and the energetics of the transition. The standard version of the Martini model, instead, underestimates the free-energy barriers for anchoring and does not completely capture the membrane deformations involved in the transition process.
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