Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
Fionn D. Malone, Robert M. Parrish, Alicia R. Welden, Thomas Fox, Matthias Degroote, Elica S. Kyoseva, Nikolaj Moll, Raffaele Santagati, Michael Streif · Chemical Science · 2022
accuracy in the SAPT interaction energies. In SAPT(VQE), the quantum requirements, such as qubit count and circuit depth, are lowered by performing computations on the separate molecular systems. Furthermore, active spaces allow for large systems containing thousands of orbitals to be reduced to a small enough orbital set to perform the quantum portions of the computations. We benchmark SAPT(VQE) (with the VQE component simulated by ideal statevector simulators) against a handful of small multi-reference dimer systems and the iron center containing human cancer-relevant protein lysine-specific demethylase 5 (KDM5A).