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.


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”

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