Computational Chemistry

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2025
Mark Multidimensional Decomposition and Ensemble Modeling of Histatin 1 and Its Siblings : Detailing Structure and Biological Function Using an Integrative Approach
Svensson, Oskar ^LU ; Gerelli, Yuri and Skepö, Marie ^LU (2025) In Journal of Chemical Information and Modeling 65(13). p.7089-7101
- Contribution to journal › Article
Mark Redefining the Limits of Functional Continuity in the Early Evolution of P-Loop NTPases
Demkiv, Andrey O. ; Toledo-Patiño, Saacnicteh ; Medina-Carmona, Encarnación ; Berg, Andrej ; Pinto, Gaspar P. ; Parracino, Antonietta ; Sanchez-Ruiz, Jose M. ; Hengge, Alvan C. ; Laurino, Paola and Longo, Liam M. , et al. (2025) In Molecular biology and evolution 42(4).
- Contribution to journal › Article
Mark Universal Framework for Multiconfigurational DFT
Delcey, Mickael G. ^LU (2025) In Journal of Chemical Theory and Computation 21(6). p.2952-2960
- Contribution to journal › Article
Mark Quantum refinement in real and reciprocal space
Lundgren, Kristoffer ^LU (2025)
- Thesis › Doctoral thesis (compilation)
Mark Unraveling the conformational landscape of amyloid precursor protein intracellular domain
Mandal, Nabanita ^LU and Skepö, Marie ^LU (2025) In Biophysical Journal 124(21). p.3527-3541
- Contribution to journal › Article
Mark Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease
Sun, Xiaoli ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Theory and Computation 21(15). p.7711-7723
- 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 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 Exceptionally Strong Double-Layer Barriers Generated by Polyampholyte Salt
Ribar, David ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2025) In Journal of Physical Chemistry B 129(17). p.4241-4248
- 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

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