Identification and design of autocatalytic molecules

The term autocatalysis refers to chemical reactions where a molecule forms copies of itself from starting materials. Such reactions are interesting in many scientific fields; a molecule able to feed on input molecules to grow and reproduce is a plausible precursor forming the primordial link between a mere chemical world and the advent of the first living organism. Present-day organisms function the same way and their metabolisms are suspected to still contain this ancestral chemical core. Beyond questions of biology, autocatalytic reactions are interesting in environmentally benign industrial synthesis. Chemical products are necessary in pharmaceutical synthesis, food industry, cosmetics manufacturing, and many more. Often, chemical processes produce an amount of waste equivalent to the desired product and require expensive, sometimes toxic additional agents. In contrast, a hypothetical autocatalytic chemical plant could work based on just a small amount of the intended product synthesizing more of itself. Such a process would both limit the need for expensive catalysts and drastically reducing the amount of waste produced, satisfying both economical and environmental interests. However, most experts in the field currently consider self-copying molecules to be an elusive phenomenon in chemistry. The few known autocatalytic molecules were found serendipitously in experiments, prohibiting their industrial use and limiting biological research to a few instances of questionable relevance. This project combines the disciplines of organic chemistry and graph algorithms to create methods to systematically develop autocatalytic reactions. A computer can search published databases of chemical reactions an combine knowledge to find new ways how a desired input molecule could construct more of itself. Artificial intelligence is then used to rate how likely a computationally inferred reaction takes place in reality. The most promising reactions can then be tested by collaborating partners specialized in chemical synthesis. Likewise, large biochemical reaction networks can be searched systematically for circuits where a biomolecule constructs more of itself, aiding biologists in the search for the answer for one of the most profound questions in science, the link between chemistry and biology and thus the origin of life.