Quantum computers have made a precise simulation of key biological molecules. This means quantum computers have an identified potential to accelerate the development of more effective drugs and environmentally friendly fertilisers by improving our understanding of how drugs are metabolised and how fertilizers are produced, new research postulates.
FeMoco
FeMoco is a key molecule in biological nitrogen fixation, the process by which microbes convert atmospheric nitrogen into ammonia, which can then be used by crops for photosynthesis and growth.
The power of advanced computers is apparent with a detailed assessment of FeMoco. Even the most powerful classical supercomputers struggle to simulate the complex electron structures of FeMoco and the cytochrome P450 enzyme (P450). FeMoco is a key molecule used in fertilizer production, and P450 plays a central role in drug metabolism and the production of cholesterol, vitamin D and steroid hormones.
A recent study shows how, once the technology reaches sufficient maturity, quantum computers could simulate such molecules rapidly and with precision. In the study, researchers from Alice & Bob (a quantum computing company based in Paris and Boston) used cat qubits (a type of quantum bit used in quantum computing that are inspired by Schrödinger’s cat thought experiment) to significantly reduce the estimated hardware resources required by superconducting quantum computers to simulate P450.
The study
Even the most powerful classical supercomputers struggle to simulate the complex electron structures and interactions of molecules like the cytochrome P450 enzyme (P450) and FeMoco. Quantum computers, however, could simulate such molecules rapidly and with precision once the technology reaches sufficient maturity. The new research demonstrates a 27-times faster analysis against any comparable powerful conventional computer.
In the study, researchers from Alice & Bob estimated the compute time and number of physical qubits required to accurately predict the ground state energy of P450 and FeMoco.
“Quantum simulation can access the mechanisms of important molecules with unprecedented precision,” explains Théau Peronnin, CEO of Alice & Bob.
Peronnin adds: “Cat qubits significantly enhance the hardware efficiency required by these simulations, unlocking promising applications in drug discovery and the invention of better production methods for key chemicals.”
Predicting the ground state energy of a molecule is key to understanding its key mechanisms, properties, reactivity and behaviours in different environments. P450 plays a central role in drug metabolism, making it a crucial biomolecule in the pharmaceutical industry. Quantum chemistry enables detailed modelling of the enzyme and its mechanisms, which could support the design of more effective and safer drugs by allowing scientists to optimize compounds for more favourable metabolism.
The researchers state that by using fewer physical qubits to run quantum computations, could shorten the timelines for the design of more effective drugs and more sustainable fertilisers using quantum computers.
