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

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 mo...

Descripción completa

Detalles Bibliográficos
Autores principales: Malone, Fionn D., Parrish, Robert M., Welden, Alicia R., Fox, Thomas, Degroote, Matthias, Kyoseva, Elica, Moll, Nikolaj, Santagati, Raffaele, Streif, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8926290/
https://www.ncbi.nlm.nih.gov/pubmed/35414867
http://dx.doi.org/10.1039/d1sc05691c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8926290/
https://www.ncbi.nlm.nih.gov/pubmed/35414867
http://dx.doi.org/10.1039/d1sc05691c

Ejemplares similares