Quantum refinement does not support dinuclear copper sites in crystal structures of particulate methane monooxygenase L Cao, O Caldararu, AC Rosenzweig, U Ryde Angewandte Chemie International Edition 57 (1), 162-166, 2018 | 162 | 2018 |
On the difference between additive and subtractive QM/MM calculations L Cao, U Ryde Frontiers in chemistry 6, 89, 2018 | 101 | 2018 |
Protonation states of homocitrate and nearby residues in nitrogenase studied by computational methods and quantum refinement L Cao, O Caldararu, U Ryde The Journal of Physical Chemistry B 121 (35), 8242-8262, 2017 | 71 | 2017 |
Protonation and reduction of the FeMo cluster in nitrogenase studied by quantum mechanics/molecular mechanics (QM/MM) calculations L Cao, O Caldararu, U Ryde Journal of chemical theory and computation 14 (12), 6653-6678, 2018 | 62 | 2018 |
Extremely large differences in DFT energies for nitrogenase models L Cao, U Ryde Physical Chemistry Chemical Physics 21 (5), 2480-2488, 2019 | 60 | 2019 |
Influence of the protein and DFT method on the broken‐symmetry and spin states in nitrogenase L Cao, U Ryde International Journal of Quantum Chemistry 118 (15), e25627, 2018 | 53 | 2018 |
What Is the Structure of the E4 Intermediate in Nitrogenase? L Cao, U Ryde Journal of Chemical Theory and Computation 16 (3), 1936-1952, 2020 | 40 | 2020 |
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement L Cao, O Caldararu, U Ryde JBIC Journal of Biological Inorganic Chemistry 25, 847-861, 2020 | 23 | 2020 |
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand L Cao, U Ryde Journal of Catalysis 391, 247-259, 2020 | 22 | 2020 |
Geometry and electronic structure of the P-cluster in nitrogenase studied by combined quantum mechanical and molecular mechanical calculations and quantum refinement L Cao, MC Borner, J Bergmann, O Caldararu, U Ryde Inorganic Chemistry 58 (15), 9672-9690, 2019 | 22 | 2019 |
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods L Cao, U Ryde JBIC Journal of Biological Inorganic Chemistry 25, 521-540, 2020 | 18 | 2020 |
Proton transfer pathways in nitrogenase with and without dissociated S2B H Jiang, OKG Svensson, L Cao, U Ryde Angewandte Chemie 134 (39), e202208544, 2022 | 14 | 2022 |
Insight into the reaction mechanism of lipoyl synthase: a QM/MM study G Dong, L Cao, U Ryde JBIC Journal of Biological Inorganic Chemistry 23, 221-229, 2018 | 14 | 2018 |
Reaction mechanism of cobalt-substituted homoprotocatechuate 2, 3-dioxygenase: a QM/MM study L Cao, G Dong, W Lai The Journal of Physical Chemistry B 119 (13), 4608-4616, 2015 | 11 | 2015 |
Estradiol and intrauterine device treatment for moderate and severe intrauterine adhesions after transcervical resection Y Sun, X Chen, Z Qian, L Cao, S Zhan, L Huang BMC Women's Health 22 (1), 357, 2022 | 8 | 2022 |
Quantum refinement with multiple conformations: application to the P-cluster in nitrogenase L Cao, U Ryde Acta Crystallographica Section D: Structural Biology 76 (11), 1145-1156, 2020 | 8 | 2020 |
Assessment of DFT functionals for a minimal nitrogenase [Fe (SH) 4H]− model employing state-of-the-art ab initio methods VP Vysotskiy, M Torbjörnsson, H Jiang, ED Larsson, L Cao, U Ryde, ... The Journal of chemical physics 159 (4), 2023 | 5 | 2023 |
Mifepristone regulates macrophage-mediated natural killer cells function in decidua L Cao, Y Tang, X Niu, Q Guo, L Huang Reproductive Biology 21 (3), 100541, 2021 | 5 | 2021 |
Mifepristone regulates Tregs function mediated by dendritic cells through suppressing the expression of TGF-β Y Li, L Cao, Z Qian, Q Guo, X Niu, L Huang Immunopharmacology and Immunotoxicology 43 (1), 85-93, 2021 | 5 | 2021 |
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters H Zhai, S Lee, ZH Cui, L Cao, U Ryde, GKL Chan The Journal of Physical Chemistry A 127 (47), 9974-9984, 2023 | 4 | 2023 |