Computational Chemistry

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2025
Mark Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2025) In Dalton Transactions 54(14). p.5779-5795
- Contribution to journal › Article
Mark Generative AI techniques for conformational diversity and evolutionary adaptation of proteins
Brownless, Alfie Louise R. ; Yehorova, Dariia ; Welsh, Colin L. and Kamerlin, Shina Caroline Lynn ^LU (2025) In Current Opinion in Structural Biology 94.
- Contribution to journal › Scientific review
2024
Mark Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
Tesei, Giulio ^LU ; Hsiao, Ya Wen ; Dabkowska, Aleksandra ; Grõnberg, Gunnar ; Arteta, Marianna Yanez ; Ulkoski, David ; Bray, David J. ; Trulsson, Martin ^LU ; Ulander, Johan and Lund, Mikael ^LU , et al. (2024) In Proceedings of the National Academy of Sciences of the United States of America 121(2).
- Contribution to journal › Article
Mark Interplay of halogen bonding and solvation in protein-ligand binding
Verteramo, Maria Luisa ^LU ; Ignjatović, Majda Misini ; Kumar, Rohit ^LU ; Wernersson, Sven ^LU ; Ekberg, Vilhelm ^LU ; Wallerstein, Johan ^LU ; Carlström, Göran ^LU ; Chadimová, Veronika ; Leffler, Hakon ^LU and Zetterberg, Fredrik , et al. (2024) In iScience 27(4).
- 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
Mark Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H₂O₂- versus O₂-Activation
Hagemann, Marlisa M. ^LU ; Wieduwilt, Erna K. ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2024) In Inorganic Chemistry 63(46). p.21929-21940
- Contribution to journal › Article
Mark CO Oxidation Mechanism of Silver-Substituted Mo/Cu CO-Dehydrogenase – Analogies and Differences to the Native Enzyme
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU and Greco, Claudio (2024) In ChemPhysChem 25(13).
- Contribution to journal › Article
Mark Enhanced diffusion through multivalency
Bartoš, Ladislav ; Lund, Mikael ^LU and Vacha, Robert (2024) In Soft Matter 21(2). p.179-185
- Contribution to journal › Article
Mark Interactions of intrinsically disordered peptides with phospholipid bilayers
Eriksson Skog, Amanda ^LU (2024)
- Thesis › Doctoral thesis (compilation)
Mark Time-resolved scattering methods for biological samples at the CoSAXS beamline, MAX IV Laboratory
Herranz-Trillo, Fátima ^LU ; Sørensen, Henrik Vinther ^LU ; Dicko, Cedric ^LU ; Pérez, Javier ; Lenton, Samuel ^LU ; Foderà, Vito ; Fornell, Anna ^LU ; Skepö, Marie ^LU ; Plivelic, Tomás S. ^LU and Berntsson, Oskar ^LU , et al. (2024) In Methods in Enzymology 709. p.245-296
- Chapter in Book/Report/Conference proceeding › Book chapter

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