ROVALETTI ANNA

Ruolo: 
Assegnista di ricerca
Settore scientifico disciplinare: 
CHIMICA FISICA (CHIM/02)

Pubblicazioni

  • Rovaletti, A., Greco, C., & Ryde, U. (2021). QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters. JOURNAL OF MOLECULAR MODELING, 27(3) [10.1007/s00894-020-04655-3]. Dettaglio
  • Rovaletti, A., Bruschi, M., Moro, G., Cosentino, U., Ryde, U., & Greco, C. (2019). A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases. JOURNAL OF CATALYSIS, 372, 201-205 [10.1016/j.jcat.2019.02.032]. Dettaglio
  • Rovaletti, A., Bruschi, M., Moro, G., Cosentino, U., & Greco, C. (2019). The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase. FRONTIERS IN CHEMISTRY, 7 [10.3389/fchem.2018.00630]. Dettaglio
  • Rovaletti, A., Bruschi, M., Moro, G., Cosentino, U., Greco, C., & Ryde, U. (2019). Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase. INORGANICS, 7(11) [10.3390/inorganics7110135]. Dettaglio
  • Rovaletti, A., & Greco, C. (2018). Organophosphorous ligands in hydrogenase-inspired iron-based catalysts: A DFT study on the energetics of metal protonation as a function of P-atom substitution. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 31(1) [10.1002/poc.3748]. Dettaglio