Theory and Simulation of DNA-Coated Colloids: a Guide for Rational Design

TL;DR

This paper reviews theoretical and simulation models for DNA-coated colloids, emphasizing their role in rational design of self-assembling nanostructures through ligand-receptor interactions.

Contribution

It compares existing models, clarifies their assumptions and limitations, and promotes integrated approaches for improved design of DNA-coated colloid systems.

Findings

Models vary in assumptions and applicability

Unified understanding can enhance design strategies

Frameworks facilitate rational engineering of self-assembly

Abstract

By exploiting the exquisite selectivity of DNA hybridization, DNA-Coated Colloids (DNACCs) can be made to self-assemble in a wide variety of structures. The beauty of this system stems largely from its exceptional versatility and from the fact that a proper choice of the grafted DNA sequences yields fine control over the colloidal interactions. Theory and simulations have an important role to play in the optimal design of self- assembling DNACCs. At present, the powerful model-based design tools are not widely used, because the theoretical literature is fragmented and the connection between different theories is often not evident. In this Perspective, we aim to discuss the similarities and differences between the different models that have been described in the literature, their underlying assumptions, their strengths and their weaknesses. Using the tools described in the present Review, it should be possible to move towards a more rational design of novel self-assembling structures of DNACCs and, more generally, of systems where ligand-receptors bonds are used to control interactions.