Les Publications

Thérèse Malliavin. Exploring the conformational space of proteins by enumeration in the frame of the Distance Geometry Problem. International Symposium on Grids & Clouds (ISGC) 2024, Academia Sinica, Mar 2024, Taipei, Taiwan. ⟨hal-04545952⟩
Clark Zahn, Mariachiara Pastore, J. Luis Perez Lustres, Philippe Gros, Stefan Haacke, et al.. Femtosecond Infrared Spectroscopy Resolving the Multiplicity of High-Spin Crossover States in Transition Metal Iron Complexes. Journal of the American Chemical Society, 2024, ⟨10.1021/jacs.4c01637⟩. ⟨hal-04520078⟩
Ekaterina Smirnova, Emmanuelle Bignon, Patrick Schultz, Gabor Papai, Adam Ben Shem. Binding to nucleosome poises human SIRT6 for histone H3 deacetylation. eLife, 2024, 12, ⟨10.7554/elife.87989⟩. ⟨hal-04487439⟩
Alexandre Delort, Grazia Cottone, Thérèse Malliavin, Martin Michael Müller. Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled-Coil Helix Bundle. International Journal of Molecular Sciences, 2024, Special Issue Molecular Dynamics Simulations and Structural Analysis of Protein, 25 (5), pp.2481. ⟨10.3390/ijms25052481⟩. ⟨hal-04469786⟩
Thérèse Malliavin. Exploring the conformational space of proteins by enumeration in the frame of the Distance Geometry Problem. Joint Integrative Computational Biology workshop and CAPRI Meeting, GT MASIM, Feb 2024, Grenoble, France. ⟨hal-04545948⟩
Jérôme Rey, Céline Chizallet, Dario Rocca, Tomáš Bučko, Michael M Badawi. Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory. Angewandte Chemie International Edition, 2024, 63 (6), pp.e202312392. ⟨10.1002/anie.202312392⟩. ⟨hal-04504311⟩
Mariachiara Pastore, Stefano Caramori, Philippe Gros. Iron-Sensitized Solar Cells (FeSSCs). Accounts of Chemical Research, 2024, ⟨10.1021/acs.accounts.3c00613⟩. ⟨hal-04434634⟩
Fabien Pascale, Mariachiara Pastore, Klaus Doll, Roberto Dovesi. On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation. Chemical Physics Letters, 2024, 836, pp.141053. ⟨10.1016/j.cplett.2023.141053⟩. ⟨hal-04445970⟩
Giacomo Prampolini, Vishal Porwal, Antoine Carof, Francesca Ingrosso. Tautomeric contributions to the absorption spectrum of [2,2′-bipyridyl]-3,3′-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force-fields. Journal of Molecular Liquids, 2024, 396, pp.123898. ⟨10.1016/j.molliq.2023.123898⟩. ⟨hal-04384063⟩
Stoimen Stoimenov, Malte Henkel. Meta-Schrödinger and meta-conformal symmetries in the non-equilibrium dynamics of the directed spherical model. 2024. ⟨hal-04409987⟩