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The Journal of Physical Chemistry. B|March 29, 2007
Calculation of redox properties: understanding short- and long-range effects in rubredoxinMarialore Sulpizi, Simone Raugei, Joost VandeVondele, et al.The Journal of Physical Chemistry. B|July 31, 2012
Role of the subunit interactions in the conformational transitions in adult human hemoglobin: an explicit solvent molecular dynamics studyOlaniyi K Yusuff, Jonathan O Babalola, Giovanni Bussi, et al.The Journal of Physical Chemistry Letters|May 1, 2025
The Properties That Allow Tuning the Reduction Potentials over a Volt Range in Biological Iron/Sulfur ClustersBusra Dereli, Marcel D Baer, John W Peters, et al.Biophysical Journal|April 24, 2019
Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase ExampleLewis E Johnson, Bojana Ginovska, Aron W Fenton, et al.Journal of the American Chemical Society|March 24, 2021
Nickel-Sulfonate Mode of Substrate Binding for Forward and Reverse Reactions of Methyl-SCoM Reductase Suggest a Radical Mechanism Involving Long-Range Electron TransferAnjali Patwardhan, Ritimukta Sarangi, Bojana Ginovska, et al.Accounts of Chemical Research|March 5, 2025
Structural and Mechanistic Advances in the Chemistry of Methyl-Coenzyme M Reductase (MCR)Bojana Ginovska, Simone Raugei, Stephen W Ragsdale, et al.Chemical Science|March 8, 2019
Anion control of tautomeric equilibria: Fe-H vs. N-H influenced by NH···F hydrogen bondingGeoffrey M Chambers, Samantha I Johnson, Simone Raugei, et al.The Journal of Physical Chemistry. A|November 13, 2010
Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theoryShentan Chen, Simone Raugei, Roger Rousseau, et al.Proteins|March 16, 2012
Insights on the acetylated NF-κB transcription factor complex with DNA from molecular dynamics simulationsCristina Fenollar-Ferrer, Claudio Anselmi, Vincenzo Carnevale, et al.Journal of the American Chemical Society|February 18, 2020
Selectivity-Determining Steps in O2 Reduction Catalyzed by Iron(tetramesitylporphyrin)Anna C Brezny, Samantha I Johnson, Simone Raugei, et al.Pageof 45