Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
15 Aug 2019
15 Aug 2019
Historique:
pubmed:
18
7
2019
medline:
18
7
2019
entrez:
18
7
2019
Statut:
ppublish
Résumé
We present steps toward the construction of a quantum-chemical benchmark set for enzymatically catalyzed reactions comprising different-quite sizable-model systems for five reactions. Our work is inspired by a study of semiempirical molecular-orbital theory methods against B3LYP-based structures and energies [ Kromann et al.
Identifiants
pubmed: 31313929
doi: 10.1021/acs.jpca.9b05088
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
7057-7074Commentaires et corrections
Type : ErratumIn