Marie Brut

[2026] Nucleation and growth of icosahedral gold nanoparticles: insights beyond the LaMer model. R.K. Ramamoorthy, R. Parmar, E. Yildirim, S. David, M. Brut, S. Cayez, N. Ratel-Ramond, P. Roblin, F. Delpech, I. Rodriguez-Ruiz, L.M. Lacroix, S. Teychené, G. Viau. Submitted in Journal of Chemical Sciences.

[2026] Equidistribution of points on the hypersphere including symmetries. A. Jay, G. Cruchon, M. Roux, L.H. Hoang, M. Gunde, M. Poberznik, N. Salles, M. Brut, L. Martin-Samos, A. Hémeryck. Submitted in Journal of Computational Physics. Preprint

[2026] A Computational Structural Analysis Of Host Insertions In The Polyproline Region Of The Hepatitis E Virus Porf1 Polyprotein. N. Jeanne, O. Paronetto, C. Dimeglio, F. Abravanel, S. Lhomme, M. Brut, J. Izopet. Viruses 18, 341 (2026). https://doi.org/10.3390/v18030341

[2025] Deciphering the Impact of Mutations on PfDHPS Active Site and Sulfadoxine Binding: Structural Insights from Molecular Dynamics Simulations. E. Guémas, S. Mégard, N. Jeanne, G. Landa, A. Berry, M. Brut. Molecules 30, 4118 (2025). https://doi.org/10.3390/molecules30204118

[2024] The catalytic cycle of type II 4´-phosphopantetheinyl transferases. S. Gavalda, A. Faille, S. Fioccola, M.C. Nguyen, Minh Chau, C. Carivenc, K. Rottier, Y. Rufin, S. Saitta, G. Czaplicki, C. Guilhot, C. Chalut, M. Brut, L. Mourey, J-D. Pedelacq. ACS Catalysis 14, 8561 (2024). https://pubs.acs.org/doi/10.1021/acscatal.3c06249

[2023] Characterizing the kinetics of atomic diffusion using the Activation Relaxation Technique. A. Jay, N. Moussaud, N. Salles, M. Gunde, M. Poberznik, M. Brut, L. Martin-Samos, N. Richard, A. Hémeryck. Caractériser les cinétiques des diffusions atomiques avec la technique d’activation relaxation. Techniques pour l’Ingénieur RE-192 (2023). https://www.techniques-ingenieur.fr/base-documentaire/procedes-chimie-bio-agro-th2/thermodynamique-et-cinetique-chimique-42323210/caracteriser-les-cinetiques-des-diffusions-atomiques-re192/

[2022] Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes. L. Foulon, A. Hémeryck, G. Landa, M. Brut. Physical Chemistry Chemical Physics 24, 12011 (2022). https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp03562b

[2021] Expériences in silico sur biomolécules : Une approche multi-modèles pour décrypter les mécanismes physico-chimiques à l’échelle atomique. M. Brut. Habilitation à Diriger des Recherches (2021) https://laas.hal.science/tel-04735195v1

[2021] Unravelling the cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations. J. Soler, P. Paiva, M.J. Ramos, P.A. Fernandes, M. Brut. Physical Chemistry Chemical Physics 23, 9524 (2021). https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00378j

[2019] Hybrid QM/MM vs pure MM molecular dynamics for evaluating water distribution within p21N−Ras and the resulting GTP electronic density. R.H. Tichauer, G. Favre, S. Cabantous, M. Brut. Journal of Physical Chemistry B 123, 3935 (2019). https://pubs.acs.org/doi/10.1021/acs.jpcb.9b02660

[2018] Water distribution within wild-type NRas protein and Q61 mutants during unrestrained QM/MM dynamics. R.H. Tichauer, G. Favre, S. Cabantous, G. Landa, A. Hémeryck, M. Brut. Biophysical Journal 115, 1417 (2018). https://www.cell.com/biophysj/fulltext/S0006-3495(18)30977-9?_returnURL=https%3A%2F%2Flinkinghub.elsevier.com%2Fretrieve%2Fpii%2FS0006349518309779%3Fshowall%3Dtrue

[2018] Spatial analysis of nanofluidic-embedded biosensors for wash-free single-nucleotide difference discrimination. J. Cacheux, M. Brut, A. Bancaud, P. Cordelier, T. Leichlé. ACS sensor 3, 606 (2018). https://pubs.acs.org/doi/10.1021/acssensors.7b00667

[2017] Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations. M. Guiltat, M. Brut, S. Vizzini, A. Hemeryck. Surface Science 657, 79 (2017). https://www.sciencedirect.com/science/article/abs/pii/S0039602816303971?via%3Dihub

[2017] Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach. M. Guiltat, N. Salles, M. Brut, G. Landa, N. Richard, S. Vizzini, A. Hemeryck. Modelling and Simulation in Materials Science and Engineering 25, 064005 (2017). https://iopscience.iop.org/article/10.1088/1361-651X/aa7bbc

[2015] Thrombin detection in murine plasma using engineered FRET aptadimers. A. Trapaidze, M. Brut, D. Estève, A-M. Gué, A. Bancaud. Applied Physics Letters 107, 233701 (2015). https://pubs.aip.org/aip/apl/article/107/23/233701/30314/Thrombin-detection-in-murine-plasma-using

[2015] Binding modes of thrombin binding aptamers investigated by simulation and experiments. A. Trapaidze, A. Bancaud, M. Brut. Applied Physics Letters 106, 043702 (2015). https://pubs.aip.org/aip/apl/article-abstract/106/4/043702/28894/Binding-modes-of-thrombin-binding-aptamers?redirectedFrom=fulltext

[2014] Toward in silico biomolecular manipulation through Static Modes: Atomic-scale characterization of HIV-1 protease flexibility. M. Brut, A. Estève, G. Landa, M. Djafari Rouhani. Journal of Physical Chemistry B 118, 2821 (2014). https://pubs.acs.org/doi/10.1021/jp4113156

[2012] Mimicking DNA stretching with the Static Mode method: Shear stress versus transverse pulling stress. M. Brut, A. Estève, G. Landa, M. Djafari Rouhani. European Physical Journal E 35, 75 (2012). Cover. https://link.springer.com/article/10.1140/epje/i2012-12075-0

[2012] Bringing aptamers into technologies : Impact of spacer terminations. M. Brut, A. Trapaidze, A. Estève, A. Bancaud, D. Estève, G. Landa, M. Djafari Rouhani. Applied Physics Letters 100, 163702 (2012). https://pubs.aip.org/aip/apl/article-abstract/100/16/163702/125958/Bringing-aptamers-into-technologies-Impact-of?redirectedFrom=fulltext

[2011] Atomic scale determination of enzyme flexibility and active site stability through Static Modes: Case of Escherichia Coli Dihydrofolate Reductase. M. Brut, A. Estève, G. Landa, G. Renvez, M. Djafari Rouhani. Journal of Physical Chemistry B 115, 1616 (2011). https://pubs.acs.org/doi/10.1021/jp109874z

[2011] G. Renvez, A. Estève, M. Brut, G. Landa, M. Djafari Rouhani, A. Dkhissi. The electrostatic probe: a tool for the investigation of the A(1-16) peptide deformations using the Static Modes. Phys. Chem. Chem. Phys. 13, 14611. https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp20603f

[2010] Atomic-scale determination of DNA conformational response to strained furanose: a Static Mode approach. M. Brut, A. Estève, G. Landa, G. Renvez, A. Dkhissi, M. Djafari Rouhani, D. Gauchard. Tetrahedron 66, 9123 (2010). https://www.sciencedirect.com/science/article/abs/pii/S0040402010014481?via%3Dihub

[2010] Deformation of thiolated nucleic acid deposited on a silicon surface: a Static Mode approach. M. Brut, A. Estève, G. Landa, G. Renvez, M. Djafari Rouhani, D. Gauchard. Material Science and Engineering B 169, 23 (2010).
https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp20603f

[2009] Nouvelle approche méthodologique pour la prise en compte de la flexibilité dans les interactions entre molécules biologiques : les Modes Statiques. M. Brut. Manuscrit de thèse (2009). https://theses.fr/2009TOU30018

[2009] The Static Modes: An alternative approach for the treatment of macro and bio-molecular induced-fit flexibility. M. Brut, A. Estève, G. Landa, G. Renvez, M. Djafari Rouhani. European Physical Journal E 28, 17 (2009). https://link.springer.com/article/10.1140/epje/i2008-10397-0

[2007] A new insight into the understanding of the collapsed form of poly(N-isopropylacrylamide) molecules. A. Estève, A. Bail, G. Landa, A. Dkhissi, M. Brut, M. Djafari Rouhani, J. Sudor, A-M. Gué. Chemical Physics 340, 12 (2007). https://www.sciencedirect.com/science/article/abs/pii/S0301010407002807