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authFullName_s : Thérèse E Malliavin
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Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain.

Edithe Selwa , Tru Huynh , Giovanni Ciccotti , Luca Maragliano , Thérèse E Malliavin
Proteins - Structure, Function and Bioinformatics, 2014, 82 (10), pp.2483-96. ⟨10.1002/prot.24612⟩
Journal articles pasteur-01107491v1
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Allosteric activation of Bordetella pertussis adenylyl cyclase by calmodulin: molecular dynamics and mutagenesis studies.

Edithe Selwa , Marilyne Davi , Alexandre Chenal , Ana-Cristina Sotomayor-Pérez , Daniel Ladant , et al.
Journal of Biological Chemistry, 2014, 289 (30), pp.21131-41. ⟨10.1074/jbc.M113.530410⟩
Journal articles pasteur-01107494v1
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An algorithm to enumerate all possible protein conformations verifying a set of distance constraints

Andrea Cassioli , Benjamin Bardiaux , Guillaume Bouvier , Antonio Mucherino , Rafael Alves , et al.
BMC Bioinformatics, 2014, 16 (1), pp.23. ⟨10.1186/s12859-015-0451-1⟩
Journal articles pasteur-01120652v1
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Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA.

Fabien Mareuil , Thérèse E Malliavin , Michael Nilges , Benjamin Bardiaux
Journal of Biomolecular NMR, 2015, Epub. ⟨10.1007/s10858-015-9928-5⟩
Journal articles pasteur-01144918v1
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Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

Isidro Cortes-Ciriano , Daniel S Murrell , Gerard van Westen , Andreas Bender , Thérèse E Malliavin
Journal of Cheminformatics, 2015, 7 (1), pp.2518 - 2525. ⟨10.1093/bioinformatics/btn479⟩
Journal articles pasteur-01398459v1
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Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA.

Benjamin Bardiaux , Aymeric Bernard , Wolfgang Rieping , Michael Habeck , Thérèse E Malliavin , et al.
BMC Structural Biology, 2008, 8, pp.30. ⟨10.1186/1472-6807-8-30⟩
Journal articles pasteur-01570029v1
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Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules

Shardul Paricharak , Isidro Cortés-Ciriano , Adriaan P Ijzerman , Thérèse E Malliavin , Andreas Bender
Journal of Cheminformatics, 2015, 7 (1), pp.278. ⟨10.1186/s13321-015-0063-9⟩
Journal articles pasteur-01399030v1
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Analyzing in silico the relationship between the activation of the edema factor and its interaction with calmodulin

Irène Pitard , Damien Monet , Pierre L Goossens , Arnaud Blondel , Thérèse E Malliavin
Frontiers in Molecular Neuroscience, 2020, ⟨10.3389/fmolb.2020.586544⟩
Journal articles pasteur-02999615v2
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Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.

Emna Harigua-Souiai , Isidro Cortes-Ciriano , Nathan Desdouits , Thérèse E Malliavin , Ikram Guizani , et al.
BMC Bioinformatics, 2015, 16 (1), pp.93. ⟨10.1186/s12859-015-0518-z⟩
Journal articles pasteur-01144936v1

The conformational landscape of the ribosomal protein S15 and its influence on the protein interaction with 16S RNA.

Thomas Créty , Thérèse E Malliavin
Biophysical Journal, 2007, 92 (8), pp.2647-65. ⟨10.1529/biophysj.106.092601⟩
Journal articles pasteur-01570154v1
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Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach

Thérèse E Malliavin , Antonio Mucherino , Carlile Lavor , Leo Liberti
Journal of Chemical Information and Modeling, 2019, 59 (10), pp.4486-4503. ⟨10.1021/acs.jcim.9b00215⟩
Journal articles hal-02350285v1
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Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules

Daniel S Murrell , Isidro Cortes-Ciriano , Gerard J P van Westen , Ian P Stott , Andreas Bender , et al.
Journal of Cheminformatics, 2015, 7 (45), ⟨10.1186/s13321-015-0086-2⟩
Journal articles pasteur-01399284v1
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Proteochemometric modeling in a Bayesian framework

Isidro Cortes-Ciriano , Gerard van Westen , Eelke B Lenselink , Daniel Murrell , Andreas Bender , et al.
Journal of Cheminformatics, 2014, 6, pp.35. ⟨10.1186/1758-2946-6-35⟩
Journal articles pasteur-01107505v1