Development of Intelligent Systems for Atomically Precise Membranes, Macromolecular Catalysts and Therapeutics

The discovery of advanced materials and molecules is difficult and largely an experimental endeavor. Computers are used to simulate materials and molecules but rarely to design them. We aim to demonstrate that novel materials and molecules can be computationally “evolved” using Genetic Programming, and we will develop: (1) Atomically precise membranes that would separate molecules at a fraction of the energy used currently in the chemical separations industry ($11 billion/year market); (2) Green catalysts that transform inexpensive starting materials into pure, valuable products; (3) New therapeutics that wrap around and disable any target protein; and (4) Robust, environmental sensors for any target small molecule. We have developed a new software development environment called “Cando” that enables the development of software for designing materials and molecules, primarily based on a new macromolecular chemistry called “Molecular Lego” but is generally applicable to the design of all organic molecules. In phase I of the project, we will develop software for designing robust, atomically precise, single molecule thick membranes that display the ultimate in high selectivity and high flux for the separation of hydrocarbons, gasses, liquids and small molecules. The software will be used to design membranes for specific separations and then we will contract their synthesis. We will develop markets for these membranes in the $11 billion market for chemical separations. In the phase I, we will also develop software for designing small molecule therapeutics to run “free-energy perturbation” (FEP) calculations. FEP calculations are heavily used in the pharmaceutical industry to assist in drug discovery. FEP calculations are extremely difficult for drug discovery chemists to carry out and we will develop a revolutionary new user interface and backend to achieve this. There is currently only one commercial provider for FEP simulation software and this software is a ~ $50 million/year market. FEP simulation software represents a “target of opportunity” for the small business that we are starting (possibly named “Candesign”) and we already have interest from one major pharmaceutical company. In Phase II, and beyond, we will develop software within Cando for designing macromolecular catalysts and new therapeutics based on Molecular Lego technology. We will then transition into a Molecular Lego synthesis and design company that markets advanced functional materials and macromolecules that rival biological materials in efficiency and capability but are robust and engineer-able. The company that we are starting (potentially named “Candesign”) will become the leader in “Organic Bottom-up Nanotechnology”.