Kristoffer Lundgren

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 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
2025
Mark The Cu_B 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 Quantum refinement in real and reciprocal space
Lundgren, Kristoffer ^LU (2025)
- Thesis › Doctoral thesis (compilation)
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
2024
Mark Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Lundgren, Kristoffer J.M. ^LU ; Caldararu, Octav ^LU ; Oksanen, Esko and Ryde, Ulf ^LU (2024) In IUCrJ 11(Pt 6). p.921-937
- Contribution to journal › Article
2023
Mark Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
Jiang, Hao ^LU ; Lundgren, Kristoffer j. m. ^LU and Ryde, Ulf ^LU (2023) In Inorganic Chemistry 62(48). p.19433-19445
- Contribution to journal › Article