Computational Chemistry

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2025
Mark Enzyme Enhancement Through Computational Stability Design Targeting NMR-Determined Catalytic Hotspots
Gutierrez-Rus, Luis I. ; Vos, Eva ; Pantoja-Uceda, David ; Hoffka, Gyula ^LU ; Gutierrez-Cardenas, Jose ; Ortega-Muñoz, Mariano ; Risso, Valeria A. ; Jimenez, Maria Angeles ; Kamerlin, Shina C.L. ^LU and Sanchez-Ruiz, Jose M. (2025) In Journal of the American Chemical Society 147(18). p.14978-14996
- Contribution to journal › Article
Mark The mechanism behind the oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases
Wieduwilt, Erna K. ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2025) In Inorganic Chemistry Frontiers 12(18). p.5344-5359
- Contribution to journal › Article
Mark Photoinduced Hydrogen Evolution Catalyzed by Co(II) Complexes of N5-Donor Ligands
Li, Chuanshuai ^LU ; Li, Yong ^LU ; Luo, Yusen ; Michaliszyn, Klaudia ; Bolaño Losada, Iria ^LU ; Hossain, Md Kamal ^LU ; Elantabli, Fatma ^LU ; Guo, Meiyuan ^LU ; Hizbullah, Lintang ^LU and Tocher, Derek A. , et al. (2025) In Chemistry - A European Journal 31(28).
- 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
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 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 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 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

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