Designing the self-assembly of arbitrary shapes using minimal complexity building blocks

Journal article

The design space for self-assembled multicomponent objects ranges from a solution in which every building block is unique to one with the minimum number of distinct building blocks that unambiguously define the target structure. We develop a pipeline to explore the design spaces for a set of structures of various sizes and complexities. To understand the implications of the different solutions, we analyze their assembly dynamics using patchy particle simulations and study the influence of the number of distinct building blocks, and the angular and spatial tolerances on their interactions, on the kinetics and yield of the target assembly. We show that the resource-saving solution with a minimum number of distinct blocks can often assemble just as well (or faster) than designs where each building block is unique. We further use our methods to design multifarious structures, where building blocks are shared between different target structures. Finally, we use coarse-grained DNA simulations to investigate the realization of multicomponent shapes using DNA nanostructures as building blocks.

Authors: Bohlin, J; Turberfield, AJ; Louis, AA; Šulc, P

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Chemical Society
• Journal: ACS Nano
• Volume: 17
• Issue: 6
• Pages: 5387–5398
• Publication date: 2023-02-10
• Acceptance date: 2023-02-08
• DOI: 10.1021/acsnano.2c09677
• EISSN: 1936-086X
• ISSN: 1936-0851
• Language: English
• Keywords: FFR; coarse-grained modeling; inverse design; DNA nanotechnology; self-assembly; biotemplating