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Proceedings of the National Academy of Sciences of the United States of America|October 26, 2018
Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N2 reductionSimone Raugei, Lance C Seefeldt, Brian M HoffmanJournal of Chemical Theory and Computation|December 1, 2015
Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic StrengthChao Zhang, Simone Raugei, Bob Eisenberg, et al.Plos Computational Biology|May 14, 2010
On the zwitterionic nature of gas-phase peptides and protein ionsRoberto Marchese, Rita Grandori, Paolo Carloni, et al.Journal of the American Society for Mass Spectrometry|September 21, 2012
A computational model for protein ionization by electrospray based on gas-phase basicityRoberto Marchese, Rita Grandori, Paolo Carloni, et al.Chemical Communications (Cambridge, England)|December 28, 2020
Catalytic bias in oxidation-reduction catalysisDavid W Mulder, John W Peters, Simone RaugeiJournal of the American Chemical Society|July 27, 2006
Convergent dynamics in the protease enzymatic superfamilyVincenzo Carnevale, Simone Raugei, Cristian Micheletti, et al.The Journal of Physical Chemistry. A|December 23, 2021
Protonation of Serine in Gas and Condensed and Microsolvated States in Aqueous SolutionSamantha I Johnson, Marcel D Baer, Simone RaugeiThe Journal of Physical Chemistry. B|February 17, 2007
Structure and Raman spectrum of clavulanic acid in aqueous solutionAndrea Miani, Simone Raugei, Paolo Carloni, et al.Physical Chemistry Chemical Physics : PCCP|October 7, 2014
Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivityDayle M A Smith, Simone Raugei, Thomas C SquierBiochemistry|March 25, 2014
Substrate channel in nitrogenase revealed by a molecular dynamics approachDayle Smith, Karamatullah Danyal, Simone Raugei, et al.Pageof 45