This project has been developed during the QHack 2022 open hackathon. Motivated by the recent Covid-19 pandemic, we have created this project to help speed up vaccine and drug development of furture and current epidemics and pathogens. We truly hope that this project will simulate the true power of quantum computing and change the world for the better.
Quionizers
Oliver, Shivane, Somrishi, Agni
This project computes the binding energies of glutamine in order to facilitate speedups in the development of novel COVID-19 vaccines. A protease is an enzyme that works as a "hammer", breaking down particles into smaller amino acids and polypeptides. These amino acids and polypeptides then form long chains, allowing the virus to spread within the host.
COVID-19 contains a protease called glutamine (see image).
National Center for Biotechnology Information. "PubChem Compound Summary for CID 5961, Glutamine" PubChem, https://pubchem.ncbi.nlm.nih.gov/compound/Glutamine. Accessed 30 January, 2022.
Therefore, by blocking the protease's receptors, we effectively halt the virus's ability to spread within the host. This can be done by reacting the protease with a protease inhibitor in order to stop this chemical process from occuring.
Current quantum hardware is not powerful enough to simulate whole macromolecules. However, as quantum computers get more and more powerful, so too will the ability to simulate molecular interactions. Glutamine molecule is the key protease in SARS-Cov-2. To simulate the whole molecule, 40+ qubits and several weeks of computation time would be required -- unfeasible with current technology.
However, by reducing the glutamine to NH₂C, we are able to simulate the binding of glutamine with a protease inhibitor, effectively achieving a speedup in the development of new SARS-Cov-2 vaccines. For this project, we simplified the glutamine molecule to create a so-called toy protease, in order to prove the effectiveness of quantum computers.
The glutamine molecule is simplified to methanamine (see image).
National Center for Biotechnology Information. "PubChem Compound Summary for CID 450541, (111C)methanamine" PubChem, https://pubchem.ncbi.nlm.nih.gov/compound/111C_methanamine. Accessed 30 January, 2022.
By computing the bonding energy for the ground state toy protease, we can develop more sophisticated inhibitors that may be more effective against other Covid variants. One major way we were able to simulate the molecule was by using the Hartree-Fock approximation method, which allows us to approximate the wave function of the quantum system of specific molecules in the quantum level, like glutamine.
This research paper goes further in depth into the Hartree Fock method.
One major way we were able to simulate the molecules was by using the Hartree-Fock approximation and Variational Quantum Eigensolver hybrid algorithm. By utilizing Hartree-Fock and VQE, we have a strong indication that our results are correct. Thus, our project has revealed key information vital in the development of novel vaccines to combat mutations. We are able to prove that quantum computing can be used to help enhance drug development and the vaccine process.
Young Scientist Challenge
Science Challenge
Simulation Challenge
Quantum Entrepreneur Challenge
Quantum Chemistry Challenge
Hybrid Algorithms Challenge
IBM Qiskit Challenge
We hope that we can bring our innovation to the medical field and accelerate the creation process of lifesaving treatment. We wanted to thank QHACK and its sponsors for organizing such a wonderful event. We enjoyed the guest speakers, workshops, guidance and much more. We hope that we can have the opportunity to continue building on our innovations.