Project Summary

It has always been known that quantum mechanics plays a role in biology. The broad problems of biochemical reactions and how proteins fold are two well-known examples where quantum mechanics influences biological phenomenon. However, it is only rather recently that researchers have proposed to employ quantum computers to tackle problems in quantum biology. It is rather clear that proposals for electronic structure calculations in chemistry will have applicability to biology as well. The issue here, as in conventional algorithms, is one of scale. Many biochemical reactions involve molecules with too many orbitals and too many electrons to be treated with exact or sophisticated quantum chemistry methods. This creates a drawback when one encounters a biochemical that contains transition-metal complexes or radicals that cannot be treated on classical computers. Our goal in this conceptualization grant is to create a plan for an institute that will systematically work to solving biochemical problems of importance to biology on quantum computers available now and in the near future.

Our plan is to use the conceptualization grant year to prioritize the best problems to tackle, ranked both according to solvability on current and near-term hardware and ranked according to importance to the field of biology. To do so, we will hold three scientific meetings and numerous collaborative visits to identify the best team members, partnerships, and problems to study to achieve this goal. The methodology we will pursue is one based on current electronic structure—create a hierarchical structure to model the large molecules, employing the most accurate methods for the parts of the molecule with the strongest quantum effects and less accurate (but more efficient) techniques for other parts of the molecule. Here we envision an “innermost circle” where the calculation is performed exactly on a quantum computer for systems that are too large for classical computers to handle. The remainder of the computation will be performed classically. The devil, of course, is in the details—it is determining the best basis sets, embedding strategies and handshakes between the different techniques, where much of the work will lie.

Intellectual Merit The payoff for establishment of an Institute can be huge.  The successful execution of the proposed research agenda will allow intractable problems to finally be solved. Unlike other fields like physics or chemistry, where roadmaps for how to proceed with demonstrating quantum computing and ultimately performing new science on quantum computers are already emerging, quantum biology remains a nascent field and the conceptualization grant is critical to defining the priorities for the center and its scientific roadmap.

Broader Impacts The conceptualization activities themselves will serve to inform and attract relevant experts in relevant application areas to consider expanding their research to include quantum computing.  The eventual institute will engage in activities to support community building, workforce development, and diversity.