Wiggling, Crowding, Self-Assembling. Synthesis and Activity of Computer-Designed Nanovectors for Gene and Drug Delivery

Due to the relative easy synthesis and commercial availability, nanovectors based on self-assembling units are among the most utilized non-viral vectors for gene/drug transfer. Contextually, recent advances in molecular simulations and computer architectures, coupled with biophysical and molecular biology experiments, allow for 1) accurate predictions of many structural, energetic, and eventual self-assembly features of these nanocarriers per se and in complex with their genetic cargoes., and 2) thorough assessment of thier biological performace. In the present work, we aim at reviewing our own efforts in the field of computer-assisted design, synthesis, in vitro and in vivo activity of these (nano)biomaterials.