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- 2026
-
Mark
Critical evaluation of two neutron structures of Mn superoxide dismutase with quantum refinement
Lundgren, Kristoffer J.M. LU ; Bergmann, Justin LU ; Oksanen, Esko LU and Ryde, Ulf LU
(2026)
In Journal of Biological Inorganic Chemistry
- Contribution to journal › Article
-
Mark
Linear-scaling aspherical crystallographic refinement of proteins : A case study for crambin and rubredoxin
Bergmann, Justin LU ; Kleemiss, Florian ; Creutzberg, Joel LU ; Oksanen, Esko LU and Ryde, Ulf LU
(2026)
In IUCrJ
13.
p.53-62
- Contribution to journal › Article
-
Mark
Can ferric-oxyl excited states explain elongated iron-oxygen bonds in heme peroxidase catalytic intermediates?
Williams, Lewis J. ; Kamps, Jos J.A.G. ; Brânzanic, Adrian M. V. ; Lehene, Maria ; Lundgren, Kristoffer J. M. LU ; Ryde, Ulf LU
; Chatterjee, Kuntal
; Doyle, Margaret D.
; Simon, Philipp S.
and Makita, Hiroki
, et al.
(2026)
In Nature Communications
17.
- Contribution to journal › Article
-
Mark
QM/MM study of the catalytic reaction of potato epoxide hydrolase
Dehabadi, Maryam Haji ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2026)
In International Journal of Biological Macromolecules
356.
- Contribution to journal › Article
-
Mark
Quantum refinement with electron diffraction and X-ray free-electron laser data: comparative study of ribonucleotide reductase dimetal site
Lundgren, Kristoffer J. M. LU ; Sun, Xiaoli LU ; Pacoste, Laura ; Kumar, Rohit LU ; Hofer, Gerhard ; Xu, Hongyi ; Zou, Xiaodong ; Högbom, Martin ; Oksanen, Esko LU and Ryde, Ulf LU
(2026)
In Journal of Applied Crystallography
59(2).
p.277-290
- Contribution to journal › Article
- 2025
-
Mark
Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
Dehabadi, Maryam Haji ; Irani, Mehdi LU and Ryde, Ulf LU
(2025)
In Inorganic Chemistry
64(8).
p.3917-3929
- Contribution to journal › Article
-
Mark
Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting LU ; Jiang, Hao LU
and Ryde, Ulf
LU
(2025)
In Journal of Chemical Information and Modeling
65(4).
p.2107-2115
- Contribution to journal › Article
-
Mark
The CuB site in particulate methane monooxygenase may be used to produce hydrogen peroxide
Lundgren, Kristoffer J.M. LU ; Cao, Lili LU ; Torbjörnsson, Magne LU ; Hedegård, Erik D. LU and Ryde, Ulf LU
(2025)
In Dalton Transactions
54(8).
p.3141-3156
- Contribution to journal › Article
-
Mark
Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [CH3S4FeIII2S2H]−
- Contribution to journal › Article
-
Mark
Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2025)
In Dalton Transactions
54(14).
p.5779-5795
- Contribution to journal › Article