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The Journal of Physical Chemistry. A|November 15, 2023
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur ClustersHuanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, et al.Journal of Computer-Aided Molecular Design|August 28, 2016
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulationsMajda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.Inorganic Chemistry|February 4, 2020
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase ISonia Jafari, Ulf Ryde, Adam Emad Ahmed Fouda, et al.Inorganic Chemistry|June 14, 2026
QM/MM Modeling of the Electronic Structure and Properties of the Fe-S Clusters in <i>Desulfovibrio desulfuricans</i> [FeFe]-HydrogenaseAnna Rovaletti, Meritxell Wu-Lu, Federica Arrigoni, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|June 25, 2014
A quantum-mechanical study of the reaction mechanism of sulfite oxidaseMarie-Céline van Severen, Milica Andrejić, Jilai Li, et al.Organic & Biomolecular Chemistry|January 12, 2019
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effectsRohit Kumar, Kristoffer Peterson, Majda Misini Ignjatović, et al.International Journal of Biological Macromolecules|May 13, 2022
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioningDamiano Cirri, Carla Bazzicalupi, Ulf Ryde, et al.Physical Chemistry Chemical Physics : PCCP|March 13, 2023
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinaseWijitra Meelua, Tanchanok Wanjai, Natechanok Thinkumrob, et al.Chemmedchem|June 28, 2019
Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar InteractionsRohit Kumar, Majda Misini Ignjatović, Kristoffer Peterson, et al.Journal of Inorganic Biochemistry|February 15, 2005
A comparative reactivity study of microperoxidases based on hemin, mesohemin and deuteroheminEkaterina S Ryabova, Patrik Rydberg, Matthias Kolberg, et al.Pageof 24