A team led by Cleveland Clinic’s Kenneth Merz, Ph.D., and IBM’s Antonio Mezzacapo, Ph.D., is developing quantum computing methods to simulate and study supramolecular processes that guide how entire molecules interact with each other.

In their study, published in Communications Physics, researchers focused on molecules’ noncovalent interactions, especially hydrogen bonding and hydrophobic species. These interactions, which involve attraction and repulsive forces between molecules or parts of the same molecule, play an important role in protein folding, membrane assembly and cell signaling.

Noncovalent molecular interactions involve an unknowable number of possible outcomes. Quantum computers with their immense computational power can easily complete these calculations, but conventional quantum computing methods can lack the accuracy of classical computers.