Marie Brut

Marie Brut


M3 : Multi-scale Modeling of Materials

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Latest publications


Journal articles

Antoine Jay, Normand Mousseau, Nicolas Salles, Miha Gunde, Matic Poberžnik, et al.. Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle. Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩. ⟨hal-04467976⟩


Journal articles

Lionel Foulon, Anne Hémeryck, Georges Landa, Marie Brut. Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes. Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩. ⟨hal-03674113⟩


Journal articles

Jordi Soler, Pedro Paiva, Maria Joao Joao Ramos, Pedro Alexandrino Fernandes, Marie Brut. Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations. Physical Chemistry Chemical Physics, 2021, 23 (15), pp.9524-9531. ⟨10.1039/D1CP00378J⟩. ⟨hal-03195928⟩

Conference papers

Foulon Lionel, Anne Hémeryck, Georges Landa, Marie Brut. Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems. APS March Meeting 2021, Mar 2021, Dallas (virtual), United States. ⟨hal-03435781⟩


Journal articles

Ruth Elena Tichauer, Gilles Favre, Stéphanie Cabantous, Marie Brut. Hybrid QM/MM vs Pure MM Molecular Dynamics for Evaluating Water Distribution within p21 N-ras and the Resulting GTP Electronic Density. Journal of Physical Chemistry B, 2019, 123 (18), pp.3935-3944. ⟨10.1021/acs.jpcb.9b02660⟩. ⟨hal-02634170⟩


Journal articles

Jean Cacheux, Marie Brut, Aurélien Bancaud, Pierre Cordelier, Thierry Leichle. Spatial Analysis of Nanofluidic-Embedded Biosensors for Wash-Free Single-Nucleotide Difference Discrimination. ACS Sensors, 2018, 3 (3), pp.606 - 611. ⟨10.1021/acssensors.7b00667⟩. ⟨hal-01762631⟩

Ruth Elena Tichauer, Gilles Favre, Stéphanie Cabantous, Georges Landa, Anne Hémeryck, et al.. Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics. Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩. ⟨hal-01880032⟩


Journal articles

Mathilde Guiltat, Nicolas Salles, Marie Brut, Georges Landa, Nicolas Richard, et al.. Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach. Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩. ⟨hal-01574744⟩

Mathilde Guiltat, Marie Brut, Sébastien Vizzini, Anne Hémeryck. Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 657, pp.79-89. ⟨10.1016/j.susc.2016.11.010⟩. ⟨hal-01407658⟩

Other documents

Jean Cacheux, Marie Brut, Aurélien Bancaud, Pierre Cordelier, Thierry Leichle. Rapid Discrimination Of Single-Nucleotide Differences Through The Spatial Analysis Of A Nanofluidic-Embedded Biosensor. MicroTAS, Oct 2017, Savannah, United States. 2017. ⟨hal-01699274⟩


Journal articles

Ana Trapaidze, Aurélien Bancaud, Marie Brut. Binding modes of thrombin binding aptamers investigated by simulations and experiments. Applied Physics Letters, 2015, 106 (4), pp.043702. ⟨10.1063/1.4906594⟩. ⟨hal-01137420⟩

Marie Brut, Ana Trapaidze, Serge Mazères, Daniel Estève, Anne Marie Gué, et al.. Thrombin detection in murine plasma using engineered fluorescence resonance energy transfer aptadimers. Applied Physics Letters, 2015, 107 (23), pp.233701-1-233701-4. ⟨10.1063/1.4937351⟩. ⟨hal-01801826⟩


Journal articles

Marie Brut, Alain Estève, Georges Landa, Mehdi Djafari-Rouhani. Toward in Silico Biomolecular Manipulation through Static Modes: Atomic Scale Characterization of HIV-1 Protease Flexibility. Journal of Physical Chemistry B, 2014, 118 (11), pp.2821-2830. ⟨10.1021/jp4113156⟩. ⟨hal-01481802⟩