Evolutionary Optimisation of Self Assembling Nano-Designs (ExIStENcE)

The primary objective of this proposal is the development of novel evolutionary algorithms (EAs) and protocols, based on deeper principles than currently available, for the optimisation, design and exploitation of molecular self-assembly. Evolutionary algorithms are nowadays well established techniques that have shown their worth on a large variety of applications that range from timetabling and scheduling problems to robotics and space antenna design. Surprisingly, EAs have not yet been systematically analised in the context of molecular tile design. At the core of our approach lies the assumption that self-assembly can be understood as an information-driven process and hence be better exploited by directly linking it to computational phenomena. Taken as an operational hypothesis, which our research programme will analyse both theoretically and experimentally, this assumption implies that with suitable tools, desired emergent phenomena could in principle be programmed into self-assembling nanosystems. Our experimental target will be based around molecular tiles as these have been shown to be computationally complete [1,2,3]. Hence, they can potentially be programmed to perform any set of discrete information processing steps which in turn could induce a specific emergent pattern of complex behaviour. This project will seek to automate the process of programming molecular tiles using evolutionary algorithms. In an interview for Thomson Scientific's Science Watch newsletter [quoted in J.A. Pelesko, Self Assembly, The Science of Things that Put Themselves Together, Chapman & Hall/CRC, 2007], G. Whitesides, one of the most prolific and highly cited chemists in the world, noted that the holy grail of his research was To be able to make complex systems, either structurally or functionally, by self-assembly...We would like to develop a synthesis technology that would enable the making of nanometer-scale... structures on surfaces with arbitrary chosen properties . Whitesides' challenge is at the heart of our research programme. We will seeks to leverage state-of-the-art research in Computer Science and Nanoscience to meet this challenge.