Marie Brut

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Publications

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Deciphering the Impact of Mutations on PfDHPS Active Site and Sulfadoxine Binding: Structural Insights from Molecular Dynamics Simulations

Emilie Guémas , Sandie Ménard , Nicolas Jeanne , Georges Landa , Antoine Berry et al.

Molecules, 2025, 30 (20), pp.4118. ⟨10.3390/molecules30204118⟩

Article dans une revue hal-05481763v1
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Catalytic Cycle of Type II 4′-Phosphopantetheinyl Transferases

Sabine Gavalda , Alexandre Faille , Simone Fioccola , Minh Chau Nguyen , Coralie Carivenc et al.

ACS Catalysis, 2024, 14 (11), pp.8561-8575. ⟨10.1021/acscatal.3c06249⟩

Article dans une revue hal-04732713v1
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Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle

Antoine Jay , Normand Mousseau , Nicolas Salles , Miha Gunde , Matic Poberžnik et al.

Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩

Article dans une revue hal-04467976v1
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Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes

Lionel Foulon , Anne Hémeryck , Georges Landa , Marie Brut

Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩

Article dans une revue hal-03674113v1

Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations

Jordi Soler , Pedro Paiva , Maria Joao Joao Ramos , Pedro Alexandrino Fernandes , Marie Brut

Physical Chemistry Chemical Physics, 2021, 23 (15), pp.9524-9531. ⟨10.1039/D1CP00378J⟩

Article dans une revue hal-03195928v1

Hybrid QM/MM vs Pure MM Molecular Dynamics for Evaluating Water Distribution within p21 N-ras and the Resulting GTP Electronic Density

Ruth Elena Tichauer , Gilles Favre , Stéphanie Cabantous , Marie Brut

Journal of Physical Chemistry B, 2019, 123 (18), pp.3935-3944. ⟨10.1021/acs.jpcb.9b02660⟩

Article dans une revue hal-02634170v1

Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics

Ruth Elena Tichauer , Gilles Favre , Stéphanie Cabantous , Georges Landa , Anne Hémeryck et al.

Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩

Article dans une revue hal-01880032v1
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Spatial Analysis of Nanofluidic-Embedded Biosensors for Wash-Free Single-Nucleotide Difference Discrimination

Jean Cacheux , Marie Brut , Aurélien Bancaud , Pierre Cordelier , Thierry Leichle

ACS Sensors, 2018, 3 (3), pp.606 - 611. ⟨10.1021/acssensors.7b00667⟩

Article dans une revue hal-01762631v1
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Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach

Mathilde Guiltat , Nicolas Salles , Marie Brut , Georges Landa , Nicolas Richard et al.

Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩

Article dans une revue hal-01574744v1
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Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations

Mathilde Guiltat , Marie Brut , Sébastien Vizzini , Anne Hémeryck

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 657, pp.79-89. ⟨10.1016/j.susc.2016.11.010⟩

Article dans une revue hal-01407658v1
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Binding modes of thrombin binding aptamers investigated by simulations and experiments

Ana Trapaidze , Aurélien Bancaud , Marie Brut

Applied Physics Letters, 2015, 106 (4), pp.043702. ⟨10.1063/1.4906594⟩

Article dans une revue hal-01137420v1
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Thrombin detection in murine plasma using engineered fluorescence resonance energy transfer aptadimers

Marie Brut , Ana Trapaidze , Serge Mazères , Daniel Estève , Anne Marie Gué et al.

Applied Physics Letters, 2015, 107 (23), pp.233701-1-233701-4. ⟨10.1063/1.4937351⟩

Article dans une revue hal-01801826v1

Toward in Silico Biomolecular Manipulation through Static Modes: Atomic Scale Characterization of HIV-1 Protease Flexibility

Marie Brut , Alain Estève , Georges Landa , Mehdi Djafari-Rouhani

Journal of Physical Chemistry B, 2014, 118 (11), pp.2821-2830. ⟨10.1021/jp4113156⟩

Article dans une revue hal-01481802v1

Mimicking DNA stretching with the Static Mode method: Shear stress versus transverse pulling stress

Marie Brut , Alain Estève , Georges Landa , Mehdi Djafari-Rouhani

European Physical Journal E: Soft matter and biological physics, 2012, 35 (8), pp.art ID 75. ⟨10.1140/epje/i2012-12075-0⟩

Article dans une revue istex hal-01801823v1

Bringing aptamers into technologies: Impact of spacer terminations

Marie Brut , Ana Trapaidze , Alain Estève , Aurélien Bancaud , Damien Estève et al.

Applied Physics Letters, 2012, 100 (16), pp.163702. ⟨10.1063/1.4704658⟩

Article dans une revue hal-01801821v1

Atomic Scale Determination of Enzyme Flexibility and Active Site Stability through Static Modes: Case of Dihydrofolate Reductase

Marie Brut , Alain Estève , Georges Landa , Guillaume Renvez , Mehdi Djafari-Rouhani et al.

Journal of Physical Chemistry B, 2011, 115 (7), pp.1616-1622. ⟨10.1021/jp109874z⟩

Article dans une revue hal-01481808v1

The electrostatic probe: a tool for the investigation of the A beta(1-16) peptide deformations using the static modes

Guillaume Renvez , Alain Estève , Georges Landa , Marie Brut , Mehdi Djafari-Rouhani et al.

Physical Chemistry Chemical Physics, 2011, 13 (32), pp.14611-14616. ⟨10.1039/c1cp20603f⟩

Article dans une revue hal-01481810v1

Deformation of thiolated nucleic acid deposited on a silicon surface: A Static Mode approach

Marie Brut , Alain Estève , Georges Landa , Guillaume Renvez , Mehdi Djafari-Rouhani et al.

Materials Science and Engineering: B, 2010, 169 (1-3), pp.23-27. ⟨10.1016/j.mseb.2009.11.014⟩

Article dans une revue istex hal-01481814v1

Atomic-scale determination of DNA conformational response to strained furanose a static mode approach

Marie Brut , Alain Estève , Georges Landa , Ahmed Dkhissi , Guillaume Renvez et al.

Tetrahedron, 2010, 66 (47), pp.9123-9128. ⟨10.1016/j.tet.2010.09.083⟩

Article dans une revue istex hal-01481815v1

The Static Modes: An alternative approach for the treatment of macro- and bio-molecular induced-fit flexibility

Marie Brut , Alain Estève , Georges Landa , Guillaume Renvez , Mehdi Djafari-Rouhani

European Physical Journal E: Soft matter and biological physics, 2009, 28 (1), pp.17 - 25. ⟨10.1140/epje/i2008-10397-0⟩

Article dans une revue istex hal-01801802v1

A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules

Alain Estève , Adeline Bail , Georges Landa , Ahmed Dkhissi , Marie Brut et al.

Chemical Physics, 2007, 340 (1-3), pp.12-16. ⟨10.1016/j.chemphys.2007.06.054⟩

Article dans une revue istex hal-01481821v1