Publications

This repository contains the list of publications in the Cascella Group since 2023 and links to the corresponding archives of raw data.

2024

1. Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics
   Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum, Michele Cascella
   ChemRxiv 2024, preprint.
   Publication doi: 🔗
   Data Archive doi: 🔗

2023

1. Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran
   Marinella de Giovanetti, Sondre H. Hopen Eliasson, Abril C. Castro, Odile Eisenstein, Michele Cascella
   Journal of the American Chemical Society 2023, 145, 16305–16309.
   Publication doi: 🔗
   Data Archive doi: 🔗

2. SANS Spectra with PLUMED: Implementation and Application to Metainference
   Henrique M. Cezar, Michele Cascella
   Journal of Chemical Information and Modeling 2023, 63, 4979-4985.
   Publication doi: 🔗
   Data Archive doi: 🔗

3. Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides
   Manuel Carrer, Josefine Eilsø Nielsen, Henrique Musseli Cezar, Reidar Lund, Michele Cascella, Thereza A. Soares
   Journal of Physical Chemistry Letters 2023, 14, 7014-7019.
   Publication doi: 🔗
   Data Archive doi: 🔗

4. The structural basis of the multi-step allosteric activation of Aurora B kinase
   Dario Segura-Peña, Oda Hovet, Hemanga Gogoi, Jennine Dawicki-McKenna, Stine Malene Hansen Wøien, Manuel Carrer, Ben E Black, Michele Cascella, Nikolina Sekulic
   eLife 2023, 12, e85328.
   Publication doi: 🔗
   Data Archive doi: 🔗

5. Micelle kinetics of photoswitchable surfactants: self-assembly pathways and relaxation mechanisms
   Victoria Ariel Bjørnestad, Xinmeng Li, Christophe Tribet, Reidar Lund, Michele Cascella
   Journal of Colloid and Interface Science 2023, 646, 883-899.
   Publication doi: 🔗
   Data Archive doi: 🔗

6. On the equivalence of the hybrid particle-field and Gaussian core models
   Morten Ledum, Samiran Sen, Sigbjørn Løland Bore, Michele Cascella
   Journal of Chemical Physics 2023, 158, 145142.
   Publication doi: 🔗

7. HylleraasMD: A domain decomposition-based hybrid particle-field software for multi-scale simulations of soft matter
   Morten Ledum, Samiran Sen, Xinmeng Li, Manuel Carrer, Yu Feng, Michele Cascella, Sigbjørn Løland Bore
   Journal of Chemical Theory and Computation 2023, 19, 2939-2952.
   Publication doi: 🔗

8. HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python
   Morten Ledum, Manuel Carrer, Samiran Sen, Xinmeng Li, Michele Cascella, Sigbjørn Løland Bore
   Journal of Open Source Software 2023, 8, 4149.
   Publication doi: 🔗

9. Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble
   Samiran Sen, Morten Ledum, Sigbjørn Løland Bore, Michele Cascella
   Journal of Chemical Information and Modeling 2023, 63, 2207-2217.
   Publication doi: 🔗
   Data Archive doi: 🔗

10. Solid-state 19F NMR chemical shift in square-planar nickel-fluoride complexes linked by halogen bonds
    Abril C. Castro, Michele Cascella, Robin Perutz, Christophe Reynaud, Odile Eisenstein
    Inorganic Chemistry 2023, 62, 4835–4846.
    Publication doi: 🔗

11. What drives chorismate mutase to top performance? Insights from a combined in silico and in vitro study
    Helen V. Thorbjørnsrud, Luca Bressan, Tamjidmaa Khatanbaatar, Manuel Carrer, Kathrin Würth-Roderer, Gabriele Cordara, Peter Kast, Michele Cascella, Ute Krengel
    Biochemistry 2023, 62, 782–296.
    Publication doi: 🔗