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Physical Chemistry Chemical Physics : PCCP|March 21, 2014
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenaseMickaël G Delcey, Kristine Pierloot, Quan M Phung, et al.
The Journal of Physical Chemistry. B|May 18, 2010
Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidasesSteven Vancoillie, Jakub Chalupský, Ulf Ryde, 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 Desulfovibrio desulfuricans [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.
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