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Iucrj|July 14, 2021
Neutron structures of <i>Leishmania mexicana</i> triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling stepsVinardas Kelpšas, Octav Caldararu, Matthew P Blakeley, et al.Scientific Reports|March 18, 2018
QM/MM study of the reaction mechanism of sulfite oxidaseOctav Caldararu, Milica Feldt, Daniela Cioloboc, et al.Journal of Computer-Aided Molecular Design|April 5, 2014
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energiesPaulius Mikulskis, Daniela Cioloboc, Milica Andrejić, et al.Structure (London, England : 1993)|October 10, 2006
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of ironTobias Karlberg, Ulrika Schagerlöf, Oleksandr Gakh, et al.Journal of the American Chemical Society|September 30, 2010
Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3Carl Diehl, Olof Engström, Tamara Delaine, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 23, 2003
Metal binding to Bacillus subtilis ferrochelatase and interaction between metal sitesDavid Lecerof, Michel N Fodje, Román Alvarez León, et al.Molecules (Basel, Switzerland)|June 19, 2024
Unraveling the Binding Mode of Cyclic Adenosine-Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics SimulationsMeiting Wang, Baoyi Fan, Wenfeng Lu, et al.The Journal of Chemical Physics|July 24, 2023
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methodsVictor P Vysotskiy, Magne Torbjörnsson, Hao Jiang, et al.Journal of Applied Crystallography|April 10, 2026
Quantum refinement with electron diffraction and X-ray free-electron laser data: comparative study of ribonucleotide reductase dimetal siteKristoffer J M Lundgren, Xiaoli Sun, Laura Pacoste, et al.Biopolymers|June 19, 2009
Review: studies of ferric heme proteins with highly anisotropic/highly axial low spin (S = 1/2) electron paramagnetic resonance signals with bis-histidine and histidine-methionine axial iron coordinationGiorgio Zoppellaro, Kara L Bren, Amy A Ensign, et al.Pageof 24