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## Simulation details: Backmapping -Coarse-grained to Atomistic model We carried out multi-scale computer simulations starting from coarse-grained MARTINI simulations (CG-MARTINI) followed by atomistic simulations. 1 In CG-MARTINI simulations spherical gold nanoparticles were constructed using inter-bonded coarse-grained beads employing the force field parameters reported in ref 2. 2 PEO was represented by a simple linear chain of coarse grained beads 3 homogeneously grafted to gold beads on the nanoparticle surface to achieve the desired grafted density. To ensure a uniform distribution of PEO ligands on the surface of the sphere we make use of Fibonacci lattice 4 on the surface of the sphere. The nanoparticle with grafted PEO chains was immersed in a cubic simulation box filled with coarse-grained water. The coarse grained simulations were carried out on a GPU accelerated GROMACS version 4.6.5 for at least 500ns to 1μs similar to our previous paper. 5 Figure S1 shows an example of time evolution of an average end-to-end distance for PEO chains grafted to a nanoparticle of 1nm radius with a grafting density σ = 1.5nm . As is seen after about 400ns the systems start to reach an equ

Publisher

American Chemical Society (ACS)

Language

EN