Skip to main content
. Author manuscript; available in PMC: 2024 Oct 29.
Published in final edited form as: Mol Pharm. 2024 Feb 19;21(5):2163–2175. doi: 10.1021/acs.molpharmaceut.3c00747

Figure 1. PEI mapping and parametrization.

Figure 1

(A) A PEI molecule comprising all combinatorically possible variations in bond and angle arrangements comprises 17 differently arranged monomers. The molecule is mapped following the Martini 3 rules using three different bead types. (B) Fragmentation of the molecule and analysis of the corresponding AA-distributions allows for (C) extracting the bonded parameters for each of the bond and angle combinations.