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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⟩
Journal articles
hal-01574744v1
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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 articles
hal-01481808v1
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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.
Journal articles
hal-01880032v1
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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 articles
hal-02634170v1
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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
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Binding modes of thrombin binding aptamers investigated by simulations and experiments
Ana Trapaidze
,
Aurélien Bancaud
,
Marie Brut
Journal articles
hal-01137420v1
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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
Journal articles
istex
hal-01801802v1
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Mimicking DNA stretching with the Static Mode method: Shear stress versus transverse pulling stress
Marie Brut
,
Alain Estève
,
Georges Landa
,
Mehdi Djafari-Rouhani
Journal articles
istex
hal-01801823v1
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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
Poster communications
hal-01699274v1
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Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations
Jordi Soler
,
Pedro Paiva
,
Maria Joao Joao Ramos
,
Pedro Alexandrino Fernandes
,
Marie Brut
Journal articles
hal-03195928v1
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Bringing aptamers into technologies: Impact of spacer terminations
Marie Brut
,
Ana Trapaidze
,
Alain Estève
,
Aurélien Bancaud
,
Damien Estève
,
et al.
Journal articles
hal-01801821v1
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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.
Journal articles
hal-01481810v1
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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.
Journal articles
istex
hal-01481821v1
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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
Journal articles
hal-01407658v1
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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 articles
hal-01481802v1
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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
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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
Journal articles
hal-03674113v1
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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.
Journal articles
istex
hal-01481814v1
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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.
Journal articles
istex
hal-01481815v1
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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
Journal articles
hal-01762631v1
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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.
Journal articles
hal-01801826v1
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