Computational Chemistry

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2025
Mark Phosphorylation of ITIM motifs drives the structural transition of indoleamine 2,3-dioxygenase 1 between enzymatic and non-enzymatic states
Hoffka, Gyula ^LU ; Hornyák, Lilla ; Székvölgyi, Lóránt and Miskei, Márton (2025) In Protein Science 34(6).
- 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 Assessing the interaction between the N-terminal region of the membrane protein magnesium transporter A and a lipid bilayer
Skog, Amanda Eriksson ^LU ; Jones, Nykola C. ; Månsson, Linda K. ^LU ; Morth, Jens Preben ; Vrønning Hoffmann, Søren ; Gerelli, Yuri and Skepö, Marie ^LU (2025) In Journal of Colloid and Interface Science 683. p.663-674
- Contribution to journal › Article
Mark Lysozyme revisited
Oksanen, Esko ^LU (2025) In Structure 33(1). p.6-7
- Contribution to journal › Debate/Note/Editorial
Mark Strong electrostatic attraction drives milk heteroprotein complex coacervation
Vinterbladh, Isabel ^LU ; Soussi, Rima Hachfi ; Forsman, Jan ^LU ; Bouhallab, Said and Lund, Mikael ^LU (2025) In International Journal of Biological Macromolecules 286.
- Contribution to journal › Article
Mark Coherent photoproduction of light vector mesons off nuclear targets in the dipole picture
Henkels, Cheryl ; de Oliveira, Emmanuel G. ; Pasechnik, Roman ^LU and Trebien, Haimon (2025) In Nuclear Physics A 1055.
- Contribution to journal › Article
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 Embedded cluster approach for accurate electronic structure calculations of ²²⁹Th :CaF₂
Nalikowski, Kamil ^LU ; Veryazov, Valera ^LU ; Beeks, Kjeld ; Schumm, Thorsten and Krośnicki, Marek (2025) In Physical Review B 111(11).
- Contribution to journal › Article
2024
Mark Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Inorganic Chemistry 63(34). p.15951-15963
- Contribution to journal › Article
Mark A comprehensive exploration of structural and electronic properties of molybdenum clusters
Wei, Yao ; Veryazov, Valera ^LU and Kantorovich, Lev (2024) In APL Materials 12(3).
- Contribution to journal › Article

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