关注
Lili Cao
Lili Cao
在 teokem.lu.se 的电子邮件经过验证
标题
引用次数
引用次数
年份
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
1622018
On the difference between additive and subtractive QM/MM calculations
L Cao, U Ryde
Frontiers in chemistry 6, 89, 2018
1012018
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
712017
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
622018
Extremely large differences in DFT energies for nitrogenase models
L Cao, U Ryde
Physical Chemistry Chemical Physics 21 (5), 2480-2488, 2019
602019
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
532018
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
402020
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
232020
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
L Cao, U Ryde
Journal of Catalysis 391, 247-259, 2020
222020
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
222019
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
182020
Proton transfer pathways in nitrogenase with and without dissociated S2B
H Jiang, OKG Svensson, L Cao, U Ryde
Angewandte Chemie 134 (39), e202208544, 2022
142022
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
142018
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
112015
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
82022
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
82020
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
52023
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
52021
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
52021
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
42023
系统目前无法执行此操作,请稍后再试。
文章 1–20