Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH

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:
12 Oct 2021
Historique:
pubmed: 22 9 2021
medline: 22 9 2021
entrez: 21 9 2021
Statut: ppublish

Résumé

Iron-sulfur clusters play important roles in biology as parts of electron-transfer chains and catalytic cofactors. Here, we report a detailed computational analysis of a structural model of the simplest natural iron-sulfur cluster of rubredoxin and its cationic counterparts. Specifically, we investigated adiabatic reduction energies, dissociation energies, and bonding properties of the low-lying electronic states of the complexes [Fe(SCH

Identifiants

DOI: 10.1021/acs.jctc.1c00485 PMID: 34546757
pubmed: 34546757
doi: 10.1021/acs.jctc.1c00485
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

6080-6091

Auteurs

Demeter Tzeli (D)

Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, Athens 157 84, Greece.
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 116 35, Greece.
ORCID: 0000-0003-0899-7282

Simone Raugei (S)

Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, United States.
ORCID: 0000-0001-9118-8480

Sotiris S Xantheas (SS)

Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, United States.
Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
ORCID: 0000-0002-6303-1037

Classifications MeSH