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- 2026
-
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
-
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
Benchmark Study for Calculations of pKa Values of Metal Ligands in Proteins
Haji Dehabadi, Maryam ; Irani, Mehdi ; Jafari, Sonia and Ryde, Ulf LU
(2026)
In Journal of Chemical Theory and Computation
22(14).
p.7420-7435
- Contribution to journal › Article
- 2025
-
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
Critical evaluation of three cryo-EM structures of particulate methane monooxygenase by quantum refinement
Yuvaraj, Gayathri LU ; Lundgren, Kristoffer J.M. LU ; Veenman, Elija LU ; Oksanen, Esko LU and Ryde, Ulf LU
(2025)
In Acta crystallographica. Section D, Structural biology
81.
p.605-620
- Contribution to journal › Article
-
Mark
Protonation State of Active-Site Histidines, Reaction Mechanism and Stereoselectivity in β-Alanine Synthase : A Computational Study
Meelua, Wijitra ; Ryde, Ulf LU
and Jitonnom, Jitrayut
(2025)
In Journal of Physical Chemistry B
129(23).
p.5664-5673
- Contribution to journal › Article
-
Mark
How structural dynamics influence the substrate oxidation energetics in lytic polysaccharide monooxygenases
Hagemann, Marlisa M. LU ; Ryde, Ulf LU
and Hedegård, Erik D.
LU
(2025)
In Inorganic Chemistry Frontiers
12(24).
p.8352-8362
- Contribution to journal › Article