Computational Chemistry
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- 2026
-
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
Polyampholyte model of ion clusters : Double-layer interactions in the presence of dissociated simple salt
Ribar, David LU
; Woodward, Clifford E.
and Forsman, Jan
LU
(2026)
In Journal of Chemical Physics
164(11).
- Contribution to journal › Article
-
Mark
Spectroscopy of core-excited molecules and exploration of the induced dynamics
Lindblom, Ville LU
(2026)
- Thesis › Doctoral thesis (compilation)
-
Mark
Classical Density Functional Treatment of Polydisperse Polarizable Clusters
Woodward, Clifford E. ; Ribar, David LU
and Forsman, Jan
LU
(2026)
In The journal of physical chemistry. B
130(15).
p.4196-4206
- 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
Structural basis for uracil removal from DNA by human SMUG1
- Contribution to journal › Article
-
Mark
Structural insights into urocanate reductase using room-temperature X-ray crystallography
Aggarwal, Swati LU ; Gurav, Nitisha LU
; Oksanen, Esko
LU
; Lindkvist-Petersson, Karin
LU
and Venskutonytė, Raminta
LU
(2026)
In Acta Crystallographica Section D: Structural Biology
82.
p.603-614
- Contribution to journal › Article
-
Mark
In Silico Discovery of ABZI Nitrogen Heterocycle STING Agonists via 3D-QSAR, Molecular Dynamics, and AI-Based Synthesis Prediction
Ren, Houcheng ; Jin, Yuhong ; Zhao, Baipu ; Peng, Xiangbing ; Zhao, Shan and Wang, Meiting LU
(2026)
In Pharmaceuticals
19(3).
- Contribution to journal › Article