RT Journal Article
SR Electronic
T1 Designing membrane-reshaping nanostructures through artificial evolution
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 2020.02.27.968149
DO 10.1101/2020.02.27.968149
A1 Joel C. Forster
A1 Johannes Krausser
A1 Manish R. Vuyyuru
A1 Buzz Baum
A1 Anđela Šarić
YR 2020
UL http://biorxiv.org/content/early/2020/02/28/2020.02.27.968149.abstract
AB In this paper we combine the rules of natural evolution with molecular dynamics simulations to design a nanostructure with a desired function. We apply this scheme to the case of a ligand-covered nanoparticle and evolve ligand patterns that promote efficient cell uptake. Surprisingly, we find that in the regime of low ligand number the fittest structures are characterised by ligands arranged into long one-dimensional chains that pattern the surface of the particle. We show that these chains of ligands provide particles with high rotational freedom and they lower the free energy barrier for membrane crossing. This demonstrates the efficacy of artificial evolution to identify non-intuitive design rules and reveals a new principle of design that can be used to inform artificial nanoparticle construction and the search for inhibitors of viral entry.