| 1 |
Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study
Jafari S, Ryde U, Irani M
Inorganic Chemistry, 60(1), 303, 2021 |
| 2 |
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
Jafari S, Ryde U, Fouda AEA, Alavi FS, Dong G, Irani M
Inorganic Chemistry, 59(4), 2594, 2020 |
| 3 |
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
Cao LL, Borner MC, Bergmann J, Caldararu O, Ryde U
Inorganic Chemistry, 58(15), 9672, 2019 |
| 4 |
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo-Cu CO-dehydrogenases
Rovaletti A, Bruschi M, Moro G, Cosentino U, Ryde U, Greco C
Journal of Catalysis, 372, 201, 2019 |
| 5 |
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
Verteramo ML, Stenstrom O, Ignjatovic MM, Caldararu O, Olsson MA, Manzoni F, Leffler H, Oksanen E, Logan DT, Nilsson UJ, Ryde U, Akke M
Journal of the American Chemical Society, 141(5), 2012, 2019 |
| 6 |
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase I
Jafari S, Kazemi N, Ryde U, Irani M
Inorganic Chemistry, 57(9), 4944, 2018 |
| 7 |
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
Dong G, Phung QM, Pierloot K, Ryde U
Inorganic Chemistry, 57(24), 15289, 2018 |
| 8 |
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
Cao LL, Caldararu O, Ryde U
Journal of Physical Chemistry B, 121(35), 8242, 2017 |
| 9 |
QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
Alavi FS, Zahedi M, Safari N, Ryde U
Journal of Physical Chemistry B, 121(51), 11427, 2017 |
| 10 |
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
Ryde U, Soderhjelm P
Chemical Reviews, 116(9), 5520, 2016 |
