Computational Chemistry

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2025
Mark Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
Vysotskiy, Victor P. ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Physics 162(16).
- Contribution to journal › Article
Mark Receptor Binding for the Entry Mechanisms of SARS-CoV-2 : Insights from the Original Strain and Emerging Variants
Mahdi, Mohamed ; Kiarie, Irene Wanjiru ; Mótyán, János András ; Hoffka, Gyula ^LU ; Al-Muffti, Aya Shamal ; Tóth, Attila and Tőzsér, József (2025) In Viruses 17(5).
- Contribution to journal › Scientific review
Mark Solvent-induced ion clusters generate long-ranged double-layer forces at high ionic strengths
Ribar, David ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2025) In Soft Matter 21(27). p.5562-5572
- Contribution to journal › Article
Mark Ultrafast two-electron transfer drives 2MLCT to 2LMCT excited state conversion in a novel iron(III) dual charge transfer absorber complex
Francis, Samuel ; Bolaño Losada, Iria ^LU ; Allande Calvet, Neus ^LU ; Chabera, Pavel ^LU ; Rice, Craig R. ; Selby, Daniel ; Scattergood, Paul A. ; Yartsev, Arkady ^LU ; Persson, Petter ^LU and Elliott, Paul I.P. (2025)
- Working paper/Preprint › Preprint in preprint archive
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 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 Minimal structural perturbation of Histatin 5 in crowded environments : Insights from small-angle X-ray scattering, dynamic light scattering, and computer simulations
Fagerberg, Eric ^LU ; Holmqvist, Peter ^LU ; Lenton, Samuel ^LU ; Pernot, Petra and Skepö, Marie ^LU (2025) In Journal of Colloid and Interface Science 700.
- Contribution to journal › Article
2024
Mark H₂ formation from the E₂–E₄ states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Physical Chemistry Chemical Physics 26(2). p.1364-1375
- Contribution to journal › Article
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 Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
Scott, Mikael ^LU ; Rodrigues, Gabriel L.S. ^LU ; Li, Xin and Delcey, Mickael G. ^LU (2024) In Journal of Chemical Theory and Computation 20(6).
- Contribution to journal › Article

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