(A) Scheme of the simulation model based on explicit calculation of solvent-accessible surface area (blue surface). (B) Representation of the three surface morphologies simulated. (C) Simulation results for the change in free energy for embedding into the membrane as a function of AuNP core diameter. A strong dependence is observed with respect to the NP diameter and monolayer composition, but hardly non with respect to the arrangement of surface ligands. The dashed line indicates the critical size below which embedding would be favorable. (D) Comparison of simulation results from (C) to lipid membrane experiments. Reproduced with permission from Van Lehn et al., Nano Letters, 2013, 13, 4060–4067. Copyright 2013 American Chemical Society.114