Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
28 Nov 2023
28 Nov 2023
Historique:
medline:
9
11
2023
pubmed:
9
11
2023
entrez:
9
11
2023
Statut:
ppublish
Résumé
We present a new benchmark set of metalloenzyme model reaction energies and barrier heights that we call MME55. The set contains 10 different enzymes, representing eight transition metals, both open and closed shell systems, and system sizes of up to 116 atoms. We use four DLPNO-CCSD(
Identifiants
pubmed: 37943578
doi: 10.1021/acs.jctc.3c00558
pmc: PMC10688432
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
8365-8383Références
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