Marie Brut

22

Documents

Presentation

Publications

	Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle Antoine Jay , Normand Mousseau , Nicolas Salles , Miha Gunde , Matic Poberžnik Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩ Journal articles hal-04467976v1
	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⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles 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 Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩ Journal articles hal-01880032v1
	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⟩ Journal articles hal-01762631v1
	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⟩ Journal articles hal-01407658v1
	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 Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩ Journal articles hal-01574744v1
	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⟩ Journal articles hal-01137420v1
	Thrombin detection in murine plasma using engineered fluorescence resonance energy transfer aptadimers Marie Brut , Ana Trapaidze , Serge Mazères , Daniel Estève , Anne Marie Gué Applied Physics Letters, 2015, 107 (23), pp.233701-1-233701-4. ⟨10.1063/1.4937351⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles hal-01801823v1
	Bringing aptamers into technologies: Impact of spacer terminations Marie Brut , Ana Trapaidze , Alain Estève , Aurélien Bancaud , Damien Estève Applied Physics Letters, 2012, 100 (16), pp.163702. ⟨10.1063/1.4704658⟩ Journal articles hal-01801821v1
	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 Physical Chemistry Chemical Physics, 2011, 13 (32), pp.14611-14616. ⟨10.1039/c1cp20603f⟩ Journal articles hal-01481810v1
	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 Journal of Physical Chemistry B, 2011, 115 (7), pp.1616-1622. ⟨10.1021/jp109874z⟩ Journal articles hal-01481808v1
	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 Materials Science and Engineering: B, 2010, 169 (1-3), pp.23-27. ⟨10.1016/j.mseb.2009.11.014⟩ Journal articles 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 Tetrahedron, 2010, 66 (47), pp.9123-9128. ⟨10.1016/j.tet.2010.09.083⟩ Journal articles 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⟩ Journal articles 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 Chemical Physics, 2007, 340 (1-3), pp.12-16. ⟨10.1016/j.chemphys.2007.06.054⟩ Journal articles hal-01481821v1

	Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems Foulon Lionel , Anne Hémeryck , Georges Landa , Marie Brut APS March Meeting 2021, Mar 2021, Dallas (virtual), United States Conference papers hal-03435781v1

	Rapid Discrimination Of Single-Nucleotide Differences Through The Spatial Analysis Of A Nanofluidic-Embedded Biosensor Jean Cacheux , Marie Brut , Aurélien Bancaud , Pierre Cordelier , Thierry Leichle MicroTAS, Oct 2017, Savannah, United States. 2017 Conference poster hal-01699274v1

	Nouvelle approche méthodologique pour la prise en compte de la flexibilité dans les interactions entre molecules biologiques: les Modes Statiques Marie Brut Micro et nanotechnologies/Microélectronique. Université Paul Sabatier - Toulouse III, 2009. Français. ⟨NNT : ⟩ Theses tel-00377792v1