The main obstacle which hinders humanity from building sophisticated nanomachines, such as molecular computers, is the lack of scaleable nanofabrication methods allowing precise assembly of many different molecular components. Living nature solves this problem using self-assembling and template-assisted synthesis driven by biopolymers such as DNA, RNA and proteins. In this project, I will develop methods for scalable bottom-up fabrication of molecular circuits on ionic substates in ultra high vacuum (UHV) inspired by these biological principles. This will be achieved by computational survey of templated synthesis pathways, and computer aided design of novel polymers (inspired by DNA) providing templates for the assembling and synthesis. To facilitate the design, I will create a multi-scale simulation software dedicated to exploration of self-assembling and template-synthesis pathways on ionic substrates. Such software will benefit the whole emerging field of on-surface chemistry, which currently lacks specialized tools comparable to those used for molecular docking in biochemistry.
Computer Aided Desing of Templated Assembling, Replication and Synthesis on Ionic Substrates (CADTARSIS)