Modelling and simulation of DNA-mediated self-assembly for superlattice design

ABSTRACT

Functionalisation of colloidal particles with DNA provides a powerful and flexible path towards self-assembly of ordered materials. Given the nearly limitless possibilities for constructing DNA-functionalised particles, and the wide range of conditions under which they can be assembled, it is crucial to gain an understanding of the principles governing self-assembly of these particles and how their properties affect the structures produced. A number of computational models for DNA-functionalised systems have successfully described their properties, and molecular simulation techniques have provided a unique insight into the factors underlying their assembly. Here, we discuss a variety of efforts using simulations to solve an important design problem in DNA-mediated assembly: how the properties of individual DNA-functionalised particles affect their interactions with each other, and ultimately how these interactions determine what structures can be produced.

KEYWORDS:

• DNA-functionalisation
• colloid
• self-assembly
• multi-flavoured interactions

Disclosure statement

There are no conflicts of interest to declare.

Additional information

Funding

Our work mentioned in this review was supported by the US Department of Energy, Office of Science, Basic Energy Sciences Award DE-SC00013979. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231. Use of the high-performance computing capabilities of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation, project no. TG-MCB120014, is also gratefully acknowledged.