Fig. 2

In silico simulation of interactions between rifampicin and PLL within NPs. a RIF molecule formula. The groups of atoms corresponding to the R1, R2 and R3 beads are evidenced using colored backgrounds. b Schematic representation of the 7 different kind of beads used for the DPD calculations. R1, R2, and R3 for the RIF molecule, water (W) where one bead represents 3 molecules of water, linear chains of lactic acid monomers (LA)_n for the PLA chains and linear chains of lysine (K)_n for the PLL chains, where the yellow beads represent the backbone of the amino acid chain and the orange beads its side chains. End of the simulation after 30 ns of total simulation time for NP-RIF (c) and NP-RIF-PLL (d). Section of a newly formed NP-RIF (e) and NP-RIF-PLL (f)