Using Supercomputers we perform molecular dynamics simulations of materials at scales of the order of a million of atoms. In this way we obtain unprecedent insight into the way that nanostructuration of biomaterials influence their properties. The examples considered here were how ionic domains modulate the elastic properties of biomembranes or how proteins interact with inorganic nanomaterials.

Long-lived ionic nano-domains can modulate the stiffness of soft interfaces
William Trewby, Jordi Faraudo, Kislon Voitchovsky
Nanoscale 11, 4376-4384, 2019
DOI: 10.1039/C8NR06339G

Protein-surface interactions at the nanoscale: Atomistic simulations with implicit solvent models
David C. Malaspina, Leonor Perez-Fuentes, Carlos Drummond, Delfi Bastos-Gonzalez, Jordi Faraudo
Current Opinion in Colloid & Interface Science 41, 40-49, 2019
DOI: 10.1016/j.cocis.2018.11.005

Figure: Summary of the systems studied by atomistic MD simulations. Left: different configurations of cations adsorbed onto a lipid membrane linked by hydration water molecules. Center: nanostructures and patterns of adsorbed cations ions over a lipid membrane. Right: example of a protein adsorbed onto an inorganic surface.

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