Issue 11, 2022

Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers

Abstract

We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combining NISQ-era quantum and classical computers. From the one- and two-particle reduced density matrices of the monomer wavefunctions obtained by the variational quantum eigensolver (VQE), we compute SAPT contributions to the interaction energy [SAPT(VQE)]. At first order, this energy yields the electrostatic and exchange contributions for non-covalently bound systems. We empirically find from ideal statevector simulations that the SAPT(VQE) interaction energy components display orders of magnitude lower absolute errors than the corresponding VQE total energies. Therefore, even with coarsely optimized low-depth VQE wavefunctions, we still obtain sub kcal mol−1 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).

Graphical abstract: Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers

Supplementary files

Article information

Article type
Edge Article
Submitted
14 Oct 2021
Accepted
14 Jan 2022
First published
17 Jan 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2022,13, 3094-3108

Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers

F. D. Malone, R. M. Parrish, A. R. Welden, T. Fox, M. Degroote, E. Kyoseva, N. Moll, R. Santagati and M. Streif, Chem. Sci., 2022, 13, 3094 DOI: 10.1039/D1SC05691C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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