Samuel Murail Maître de Conférence (Université Paris Cité)

Publications

Article dans une revue (30)

Simulated Solute Tempering 2: An Efficient and Practical Approach to Protein Conformational Sampling and Binding Events Dirk Stratmann,Gautier Moroy,Pierre Tuffery,Samuel Murail Journal of Chemical Theory and Computation, 2025, 21 (21), pp.10705-10718. ⟨10.1021/acs.jctc.5c00950⟩ Article dans une revue hal-05415864v1
Af-analysis: a Python package for Alphafold analysis Alaa Reguei,Samuel Murail Journal of Open Source Software, 2025, 10 (107), pp.7577. ⟨10.21105/joss.07577⟩ Article dans une revue hal-05415824v1
State-dependent dynamic communication networks in a pentameric ligand-gated ion channel Bogdan Lev,Samuel Murail,Igor Vorobyov,Marc Baaden,Toby Allen Journal of Physical Chemistry B, 2025, 129 (37), pp.9333-9356. ⟨10.1021/acs.jpcb.5c03991⟩ Article dans une revue hal-05412186v1
Exploring the interaction between a LRRK2/PP1CA interfering peptide and PP1CA Jose Dominguez-Meijide,Samuel Murail,Rachid Boudjelloul,Pierre Tuffery,Angelita Rebollo Journal of Molecular Graphics and Modelling, 2025, 141, pp.109140. ⟨10.1016/j.jmgm.2025.109140⟩ Article dans une revue hal-05349371v1
Robust Conformational Space Exploration of Cyclic Peptides by Combining Different MD Protocols and Force Fields Samuel Murail,Jaysen Sawmynaden,Akli Zemirli,Maud Jusot,Fabio Pietrucciet al. Journal of Chemical Theory and Computation, 2025, 21 (19), pp.10018-10034. ⟨10.1021/acs.jctc.5c01123⟩ Article dans une revue hal-05415840v1
Pred-O3, a web server to predict molecules, olfactory receptors and odor relationships Guillaume Ollitrault,Rayane Achebouche,Antoine Dreux,Samuel Murail,Karine Audouzeet al. Nucleic Acids Research, 2024, 52 (W1), pp.W507-W512. ⟨10.1093/nar/gkae305⟩ Article dans une revue hal-04665721v1
In Silico and In Vivo Studies of a Tumor-Penetrating and Interfering Peptide with Antitumoral Effect on Xenograft Models of Breast Cancer Gustavo H Marin,Samuel Murail,Laura Andrini,Marcela Garcia,Severine Loiselet al. Pharmaceutics, 2023, 15 (4), pp.1180. ⟨10.3390/pharmaceutics15041180⟩ Article dans une revue hal-05441860v1
Exploring a Structural Data Mining Approach to Design Linkers for Head-to-Tail Peptide Cyclization Yasaman Karami,Samuel Murail,Julien Giribaldi,Benjamin Lefranc,Florian Defontaineet al. Journal of Chemical Information and Modeling, 2023, 63 (20), pp.6436-6450. ⟨10.1021/acs.jcim.3c00865⟩ Article dans une revue (article de synthèse) hal-04406845v1
PEP-FOLD4: a pH-dependent force field for peptide structure prediction in aqueous solution Julien Rey,Samuel Murail,Sjoerd de Vries,Philippe Derreumaux,Pierre Tuffery Nucleic Acids Research, 2023, 51 (W1), pp.W432-W437. ⟨10.1093/nar/gkad376⟩ Article dans une revue hal-05441879v1
Binding and Kinetic Analysis of Human Protein Phosphatase PP2A Interactions with Caspase 9 Protein and the Interfering Peptide C9h Karim Dorgham,Samuel Murail,Pierre Tuffery,Eric Savier,Jeronimo Bravoet al. Pharmaceutics, 2022, 14 (10), pp.2055. ⟨10.3390/pharmaceutics14102055⟩ Article dans une revue hal-03794499v1
InterEvDock3: a combined template-based and free docking server with increased performance through explicit modeling of complex homologs and integration of covariation-based contact maps Chloe Quignot,Guillaume Postic,Helene Bret,Julien Rey,Pierre Grangeret al. Nucleic Acids Research, 2021, 49 (W1), pp.W277-W284. ⟨10.1093/nar/gkab358⟩ Article dans une revue hal-03677216v1
Molecular dynamics simulations reveal statistics and microscopic mechanisms of water permeation in membrane-embedded artificial water channel nanoconstructs Arthur Hardiagon,Samuel Murail,Li-Bo Huang,Arie van Der Lee,Fabio Sterponeet al. The Journal of Chemical Physics, 2021, 154 (18), pp.184102. ⟨10.1063/5.0044360⟩ Article dans une revue hal-03410227v1
SeamDock: An Interactive and Collaborative Online Docking Resource to Assist Small Compound Molecular Docking Samuel Murail,Sjoerd J. de Vries,Julien Rey,Gautier Moroy,Pierre Tuffery Frontiers in Molecular Biosciences, 2021, 8, ⟨10.3389/fmolb.2021.716466⟩ Article dans une revue hal-03677201v1
Glutathionylation primes soluble GAPDH for late collapse into insoluble aggregates Mirko Zaffagnini,Christophe H. Marchand,M. Malferrari,Samuel Murail,Sara Bonacchiet al. Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (51), pp.26057-26065. ⟨10.1073/pnas.1914484116⟩ Article dans une revue hal-02370717v1
DaReUS-Loop: a web server to model multiple loops in homology models Yasaman Karami,Julien Rey,Guillaume Postic,Samuel Murail,Pierre Tufferyet al. Nucleic Acids Research, 2019, 47 (W1), pp.423-428. ⟨10.1093/nar/gkz403⟩ Article dans une revue hal-03201549v1
Coarse-grained and atomic resolution biomolecular docking with the ATTRACT approach Glenn Glashagen,Sjoerd de Vries,Urszula Uciechowska-Kaczmarzyk,Sergey A. Samsonov,Samuel Murailet al. Proteins - Structure, Function and Bioinformatics, 2019, 88 (8), pp.1018-1028. ⟨10.1002/prot.25860⟩ Article dans une revue hal-03201555v1
Applications to water transport systems: general discussion Marc Baaden,Mihail Barboiu,Manash Pratim Borthakur,Chun-Long Chen,Rob Coalsonet al. Faraday Discussions, 2018, 209, pp.389 - 414. ⟨10.1039/C8FD90022A⟩ Article dans une revue hal-01926896v1
Biomimetic water channels: general discussion Marc Baaden,Mihail Barboiu,Roslyn Bill,Chun-Long Chen,Jeffery Daviset al. Faraday Discussions, 2018, 209, pp.205 - 229. ⟨10.1039/C8FD90020E⟩ Article dans une revue hal-01926861v1
Oriented chiral water wires in artificial transmembrane channels Istvan Kocsis,Mirco Sorci,Heather Vanselous,Samuel Murail,Stephanie Sanderset al. Science Advances , 2018, 4 (3), pp.eaao5603. ⟨10.1126/sciadv.aao5603⟩ Article dans une revue hal-01797309v1
Water permeation across artificial I-quartet membrane channels: from structure to disorder Samuel Murail,Tudor Vasiliu,Andrei Neamtu,Mihail Barboiu,Fabio Sterponeet al. Faraday Discussions, 2018, 209, pp.125 - 148. ⟨10.1039/c8fd00046h⟩ Article dans une revue hal-01926847v1
String method solution of the gating pathways for a pentameric ligand-gated ion channel Bogdan Lev,Samuel Murail,Frédéric Poitevin,Brett A Cromer,Marc Baadenet al. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114 (21), pp.E4158 - E4167. ⟨10.1073/pnas.1617567114⟩ Article dans une revue hal-01644525v1
Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel Benoist Laurent,Samuel Murail,Azadeh Shahsavar,Ludovic Sauguet,Marc Delarueet al. Structure, 2016, 24 (4), pp.595 - 605. ⟨10.1016/j.str.2016.02.014⟩ Article dans une revue hal-01400467v1
Salt-Excluding Artificial Water Channels Exhibiting Enhanced Dipolar Water and Proton Translocation Erol Licsandru,Istvan Kocsis,Yue-Xiao Shen,Samuel Murail,Yves-Marie Legrandet al. Journal of the American Chemical Society, 2016, 138 (16), pp.5403 - 5409. ⟨10.1021/jacs.6b01811⟩ Article dans une revue hal-01400466v1
Allosteric and hyperekplexic mutant phenotypes investigated on an α1 glycine receptor transmembrane structure. Gustavo Moraga-Cid,Ludovic Sauguet,Christèle Huon,Laurie Malherbe,Christine Girard-Blancet al. Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (9), pp.2865-70. ⟨10.1073/pnas.1417864112⟩ Article dans une revue hal-01230762v1
Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Ludovic Sauguet,Frédéric Poitevin,Samuel Murail,Catherine van Renterghem,Gustavo Moraga-Cidet al. EMBO Journal, 2013, 32 (5), pp.728-41. ⟨10.1038/emboj.2013.17⟩ Article dans une revue hal-01084646v1
Secondary and tertiary strutures of the transmembrane domains of the translocator protein TSPO determined by NMR. Stabilization of the TSPO tertiary fold upon ligand binding S. Murail,Jc Robert,Ym Coic,Jm Neumann,Ma Ostuniet al. Biochimica et Biophysica Acta:Biomembranes, 2008, 1778, pp.1375-81 Article dans une revue hal-00363353v1
Class-B GPCR activation : is ligand helix-capping the key ? J.-M. Neumann,A. Couvineau,S. Murail,J.-J. Lacapère,N. Jaminet al. Trends in Biochemical Sciences, 2008, 33 (7), pp.314-319. ⟨10.1016/j.tibs.2008.05.001⟩ Article dans une revue istex hal-00363367v1
Secondary and tertiary structures of the transmembrane domains of the translocator protein TSPO determined by NMR. Stabilization of the TSPO tertiary fold upon ligand binding Samuel Murail,Jean-Claude Robert,Yves-Marie Coïc,Jean-Michel Neumann,Mariano A Ostuniet al. Biochimica et Biophysica Acta:Biomembranes, 2008, 1778 (6), pp.1375-1381. ⟨10.1016/j.bbamem.2008.03.012⟩ Article dans une revue hal-05440360v1
The vasoactive intestinal peptide alpha helix up to C-terminus interacts with the N-terminal ectodomain of the humain VPAC1 recptor : photoaffinity, molecular modeling and dynamics. E. Ceraudo,S. Murail,Yv Tan,Jj Lacapère,Jm Neumanet al. Mol Endocrinol, 2008, pp.147-155 Article dans une revue hal-00258990v1
Characterization of the cholesterol recognition amino acid consensus sequence of the peripheral-type benzodiazepine receptor Nadège Jamin,Jean-Michel Neumann,Mariano A. Ostuni,Thi Kim Ngoc Vu,Zhi-Xing Yaoet al. Molecular Endocrinology, 2005, 19 (3), pp.588-594. ⟨10.1210/me.2004-0308⟩ Article dans une revue hal-05324303v1

Chapitre d'ouvrage (4)

Stability and structure of adaptive self-organized supramolecular artificial water channels in lipid bilayers A Hardiagon,S Murail,L Huang,M Barboiu,F Sterponeet al. J.M. Abadie, M., Pinteala, M., Rotaru, A. New Trends in Macromolecular and Supramolecular Chemistry for Biological Applications, Springer, Cham., pp.51-63, 2021, 978-3-030-57455-0. ⟨10.1007/978-3-030-57456-7_3⟩ Chapitre d'ouvrage hal-02944940v1
Using Computer Simulations and Virtual Reality to Understand, Design and Optimize Artificial Water Channels Xavier Martinez,Arthur Hardiagon,Hubert Santuz,Samuel Murail,Mihail Barboiuet al. Lecture Notes in Bioengineering / Advances in Bionanomaterials II Selected Papers from the 3rd International Conference on Bio and Nanomaterials, BIONAM 2019, September 29 – October 3, 2019, pp.78-99, 2020, ⟨10.1007/978-3-030-47705-9_8⟩ Chapitre d'ouvrage hal-02944941v1
The modelling and enhancement of water hydrodynamics: general discussion Marc Baaden,Manash Pratim Borthakur,Serena Casanova,Rob Coalson,Viatcheslav Fregeret al. Faraday Discussions, 209, pp.273-285, 2018, ⟨10.1039/C8FD90021C⟩ Chapitre d'ouvrage hal-02370038v1
Simulation of Ligand Binding to Membrane Proteins Samuel Murail Membrane Protein Structure and Function Characterization, 1635, Springer New York, pp.359-381, 2017, Methods in Molecular Biology, ⟨10.1007/978-1-4939-7151-0_20⟩ Chapitre d'ouvrage hal-04054604v1

Autre publication scientifique (1)

Water permeation across artificial I-quartet membrane channels: from structure to chaos Samuel Murail,Tudor Vasiliu,A. Neamtu,M. Barboiu Artificial Water Channels Faraday Discussion, 2018 Autre publication scientifique hal-02069375v1

Proceedings/Recueil des communications (1)

Modeling complex biological systems: From solution chemistry to membranes and channels Benoist Laurent,Samuel Murail,Franck da Silva,Pierre-Jean Corringer,Marc Baaden Pure and Applied Chemistry, 85 (1), pp.1-13, 2013, ⟨10.1351/PAC-CON-12-04-10⟩ Proceedings/Recueil des communications hal-00760163v1