Estimating Molecular Ground and Excited State Energies on Quantum Computers

In this project, we focus on developing new quantum methods, and improving existing quantum methods for solving the problem of finding the energies of the ground and excited states of molecules. Computational drug discovery relies on accurate predictions of how candidate drugs interact with their targets in a physiological environment. Drug molecules must be stable under physiological conditions to function effectively. Furthermore, drugs function by binding to specific biological targets, such as proteins, enzymes, or receptors. The ground state configuration of the drug molecule provides information on how strong such an interaction will be and helps prevent unintended binding to undesirable targets that may lead to side effects. Having an understanding of the molecular ground state, researchers can modify the drug's structure to minimize undesirable interactions while preserving efficacy. The ability to design a drug candidate in a fast and cost-efficient way will lead to improvements in healthcare and patient’s wellbeing, as well as make access to medicines more affordable.