Drug discovery

This use case will consider drug discovery and in particular the calculation of the ground-state energy of a large number of molecular conformations.

Partners.

For simulations in pharmaceutical research, in particular for discovering new drugs, it is often quite important to sample the energy landscape of the conformations of large molecules at room temperature.

This is usually achieved by moving the atoms to different positions and solving the electronic structure problem for each of these atomic conformations. However, with 1000 atoms and more this approach becomes quite time-consuming, and even if the solver of the electronic structure problem is extremely fast, sampling all relevant atomic positions can be computationally prohibitively expensive. The sampling problem can be massively accelerated by solving the electron structure problem, while also considering the atomic positions as quantum mechanical degrees of freedom.

Our deliverables so far

Our publications so far

Our webinars so far

05/09/2023 Nuclear Electronic Orbital Approach on Quantum Computers
21/06/2022 KraChem, a fragmentation tool for Quantum Computing and Quantum Chemistry

Other use cases in “Chemistry”

Our website uses cookies to give you the most optimal experience online by: measuring our audience, understanding how our webpages are viewed and improving consequently the way our website works, providing you with relevant and personalized marketing content. You have full control over what you want to activate. You can accept the cookies by clicking on the “Accept all cookies” button or customize your choices by selecting the cookies you want to activate. You can also decline all cookies by clicking on the “Decline all cookies” button. Please find more information on our use of cookies and how to withdraw at any time your consent on our privacy policy.
Accept all cookies
Decline all cookies
Privacy Policy