Closing the Gap between Experiment and Simulation─A Holistic Study on the Complexation of Small Interfering RNAs with Polyethylenimine.

Rational design is pivotal in the modern development of nucleic acid nanocarrier systems. With the rising prominence of polymeric materials as alternatives to lipid-based carriers, understanding their structure-function relationships becomes paramount. Here, we introduce a newly developed coarse-grained model of polyethylenimine (PEI) based on the Martini 3 force field.

Introducing a new 7-ring fused diindenone-dithieno[3,2-:2',3'-]thiophene unit as a promising component for organic semiconductor materials.

A novel π-conjugated molecule, is reported, which is fused, rigid, and planar, featuring the electron-rich dithieno[3,2-:2',3'-]thiophene (DTT) unit in the core of the structure. Adjacent to the electron-donating DTT core, there are indenone units with electron-withdrawing keto groups. To enable solubility in common organic solvents, the fused system is flanked by ethylhexylthiophene groups.