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Journal of the American Chemical Society|May 30, 2013
Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase/acetyl-CoA synthasePo-hung Wang, Maurizio Bruschi, Luca De Gioia, et al.Journal of Molecular Graphics & Modelling|November 7, 2006
Optimization of electrostatics as a strategy for cold-adaptation: a case study of cold- and warm-active elastasesElena Papaleo, Magne Olufsen, Luca De Gioia, et al.Inorganic Chemistry|August 29, 2006
Insight into the catalytic mechanism of vanadium haloperoxidases. DFT investigation of vanadium cofactor reactivityGiuseppe Zampella, Piercarlo Fantucci, Vincent L Pecoraro, et al.The Journal of Physical Chemistry. A|July 19, 2019
Redox Potentials of Small Inorganic Radicals and Hexa-Aquo Complexes of First-Row Transition Metals in Water: A DFT Study Based on the Grand Canonical EnsembleFederica Arrigoni, Raffaella Breglia, Luca De Gioia, et al.Inorganic Chemistry|July 18, 2012
Evidence for the formation of a Mo-H intermediate in the catalytic cycle of formate dehydrogenaseMatteo Tiberti, Elena Papaleo, Nino Russo, et al.Inorganic Chemistry|December 22, 2018
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT CalculationsRaffaella Breglia, Claudio Greco, Piercarlo Fantucci, et al.Physical Chemistry Chemical Physics : PCCP|December 22, 2017
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active siteRaffaella Breglia, Claudio Greco, Piercarlo Fantucci, et al.Biochimica Et Biophysica Acta|August 22, 2006
Flexibility and enzymatic cold-adaptation: a comparative molecular dynamics investigation of the elastase familyElena Papaleo, Laura Riccardi, Chiara Villa, et al.Journal of Structural Biology|July 29, 2009
Relevance of metal ions for lipase stability: structural rearrangements induced in the Burkholderia glumae lipase by calcium depletionGaetano Invernizzi, Elena Papaleo, Rita Grandori, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 11, 2012
The importance of stereochemically active lone pairs for influencing Pb(II) and As(III) protein bindingGiuseppe Zampella, Kosh P Neupane, Luca De Gioia, et al.Pageof 18