Computational Chemistry

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2026
Mark Numerical studies of strong protein interactions
Vinterbladh, Isabel ^LU (2026)
- Thesis › Licentiate thesis
Mark Fractal Quantum Nambu Mechanics
Khalili Golmankhaneh, Alireza ; Pasechnik, Roman ^LU ; Jørgensen, Palle E.T. and Li, Shuming (2026) In Foundations of Physics 56(1).
- Contribution to journal › Article
2025
Mark Strongly coupled inert scalar sector with radiative neutrino masses
Hernández, A. E.Cárcamo ; Puentes, Jeremy Echeverria ; Pasechnik, R. ^LU and Salinas-Arizmendi, Daniel (2025) In Journal of High Energy Physics 2025(10).
- Contribution to journal › Article
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 Critical evaluation of three cryo-EM structures of particulate methane monooxygenase by quantum refinement
Yuvaraj, Gayathri ^LU ; Lundgren, Kristoffer J.M. ^LU ; Veenman, Elija ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2025) In Acta crystallographica. Section D, Structural biology 81. p.605-620
- Contribution to journal › Article
Mark Protonation State of Active-Site Histidines, Reaction Mechanism and Stereoselectivity in β-Alanine Synthase : A Computational Study
Meelua, Wijitra ; Ryde, Ulf ^LU and Jitonnom, Jitrayut (2025) In Journal of Physical Chemistry B 129(23). p.5664-5673
- Contribution to journal › Article
Mark White paper and roadmap for quantum gravity phenomenology in the multi-messenger era
Alves Batista, R. ; Pasechnik, R. ^LU and Zornoza, J.D. (2025) In Classical and Quantum Gravity 42(3).
- Contribution to journal › Article
Mark Mechanistic Elucidation and Stereochemical Consequences of Alternative Binding of Alkenyl Substrates by Engineered Arylmalonate Decarboxylase
van der Pol, Elske ; Schlatzer, Thomas ; Hoffka, Gyula ^LU ; Di Geronimo, Bruno ; Eder, Johannes ; Schweiger, Anna K. ; Karava, Marianna ; Gross, Dominik ; Fischer, Roland C. and Kracher, Daniel , et al. (2025) In Journal of the American Chemical Society 147(43). p.39271-39283
- 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
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

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