Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information
Isidro Cortes-Ciriano
,
Guillaume Bouvier
,
Michael Nilges
,
Luca Maragliano
,
Therese E. Malliavin
Article dans une revue
pasteur-01300945v1
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Molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors.
Elodie Laine
,
Leandro Martínez
,
Daniel Ladant
,
Thérèse Malliavin
,
Arnaud Blondel
Article dans une revue
pasteur-01459064v1
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Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data
Chad Allen
,
Alexios Koutsoukas
,
Isidro Cortes-Ciriano
,
Daniel Murrell
,
Thérèse Malliavin
,
et al.
Article dans une revue
hal-01907207v1
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Refined solution structure and backbone dynamics of 15N-labeled C12A-p8MTCP1 studied by NMR relaxation
Philippe Barthe
,
Laurent Chiche
,
Nathalie Declerck
,
Marc-André Delsuc
,
Jean-François Lefèvre
,
et al.
Article dans une revue
istex
hal-03472401v1
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re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling
Gilles Lamothe
,
Thérèse Malliavin
Article dans une revue
hal-01907202v1
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Closed-locked and Apo-resting State Structures of the Human α7 Nicotinic Receptor: a Computational Study
Letizia Chiodo
,
Thérèse Malliavin
,
Sergio Giuffrida
,
Luca Maragliano
,
Grazia Cottone
Article dans une revue
hal-01907201v1
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Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function
Nathalie Duclert-Savatier
,
Guillaume Bouvier
,
Michael Nilges
,
Thérèse Malliavin
Article dans une revue
pasteur-02330083v1
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3D structure determination of the Crh protein from highly ambiguous solid-state NMR restraints.
A. Loquet
,
B. Bardiaux
,
C. Gardiennet
,
Christophe Blanchet
,
M. Baldus
,
et al.
Article dans une revue
hal-00315184v1
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Minimal NMR distance information for rigidity of protein graphs
Carlile Lavor
,
Leo Liberti
,
Bruce Donald
,
Bradley Worley
,
Benjamin Bardiaux
,
et al.
Article dans une revue
hal-01907200v2
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Exploration of Conformations for an Intrinsically Disordered Protein
Shu-Yu Huang
,
Chi-Fon Chang
,
Jung-Hsin Lin
,
Thérèse Malliavin
Frank Nielsen; Frédéric Barbaresco.
Geometric Science of Information : 6th International Conference, GSI 2023, St. Malo, France, August 30 – September 1, 2023, Proceedings, Part II , 14072, Springer Nature Switzerland, pp.531-540, 2023, Lecture Notes in Computer Science, 978-3-031-38299-4.
⟨10.1007/978-3-031-38299-4_55⟩
Chapitre d'ouvrage
hal-04184686v1
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Pseudo-dihedral Angles in Proteins Providing a New Description of the Ramachandran Map
Wagner da Rocha
,
Carlile Lavor
,
Leo Liberti
,
Thérèse Malliavin
Communication dans un congrès
hal-04185420v1
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Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
Qurrat U. Ain
,
Oscar Méndez-Lucio
,
Isidro Cortés Ciriano
,
Thérèse Malliavin
,
Gerard J. P. van Westen
,
et al.
Article dans une revue
pasteur-01414586v1
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Ordering Protein Contact Matrices
Chuan Xu
,
Guillaume Bouvier
,
Benjamin Bardiaux
,
Michael Nilges
,
Thérèse Malliavin
,
et al.
Article dans une revue
hal-01776351v1
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The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations.
Nathalie Duclert-Savatier
,
Leandro Martínez
,
Michael Nilges
,
Thérèse Malliavin
Article dans une revue
pasteur-00667292v1
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Genomic insights into the 2016–2017 cholera epidemic in Yemen
François-Xavier Weill
,
Daryl Domman
,
Elisabeth Njamkepo
,
Abdullrahman A Almesbahi
,
Mona Naji
,
et al.
Article dans une revue
pasteur-02019696v1
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Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics
Thérèse Malliavin
Article dans une revue
hal-01907204v1
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Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel
Isidro Cortes-Ciriano
,
Gerard J. P. Van Westen
,
Guillaume Bouvier
,
Michael Nilges
,
John P. Overington
,
et al.
Article dans une revue
pasteur-01300940v1
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A general algorithm for peak-tracking in multi-dimensional NMR experiments.
P Ravel
,
G Kister
,
T E Malliavin
,
M A Delsuc
Article dans une revue
istex
pasteur-01570158v1
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A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry
Simon B Hengeveld
,
Mathieu Merabti
,
Fabien Pascale
,
Thérèse E Malliavin
Communication dans un congrès
hal-04183511v1
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Activation of the Edema Factor of Bacillus anthracis by Calmodulin: Evidence of an Interplay between the EF-Calmodulin Interaction and Calcium Binding
Elodie Laine
,
Leandro Martínez
,
Arnaud Blondel
,
Thérèse Malliavin
Article dans une revue
pasteur-02510853v1
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In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification
Grazia Cottone
,
Letizia Chiodo
,
Luca Maragliano
,
Michel-Robert Popoff
,
Christine Rasetti-Escargueil
,
et al.
Article dans une revue
hal-03782462v1
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Identification of Cinnamic Acid Derivatives As Novel Antagonists of the Prokaryotic Proton-Gated Ion Channel GLIC
Marie S. Prevost
,
Sandrine Delarue-Cochin
,
Justine Marteaux
,
Claire Colas
,
Catherine van Renterghem
,
et al.
Article dans une revue
pasteur-01721702v1
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Accurate NMR structures through minimization of an extended hybrid energy.
Michael Nilges
,
Aymeric Bernard
,
Benjamin Bardiaux
,
Thérèse Malliavin
,
Michael Habeck
,
et al.
Article dans une revue
pasteur-01570038v1
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Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d -ALa: d -Lac Ligase VanA
Nathalie Duclert-Savatier
,
Guillaume Bouvier
,
Michael Nilges
,
Thérèse Malliavin
Article dans une revue
hal-01907205v1
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Tandem domain structure determination based on a systematic enumeration of conformations
Thérèse Malliavin
Article dans une revue
pasteur-03364820v1
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Biologie Moléculaire Structurale et Géométrie
Marc-André Delsuc
,
Thérèse Malliavin
,
Antoine Marin
,
Bernard Mourrain
Chapitre d'ouvrage
inria-00175688v1
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Insight into protein nuclear magnetic resonance research.
R Stoven
,
J. Lallemand
,
A. Abergel
,
S. Bouaziz
,
A Delsuc
,
et al.
Article dans une revue
istex
hal-02122568v1
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FIRE: predicting the spatial proximity of protein residues from 3D NOESY-HSQC
T. Malliavin
,
Philippe Barthe
,
M. Delsuc
Theoretical Chemistry Accounts: Theory, Computation, and Modeling , 2001, 106 (1-2), pp.91-97.
⟨10.1007/s002140000217⟩
Article dans une revue
istex
hal-03472378v1
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Computational and biochemical analysis of type IV pilus dynamics and stability
Yasaman Karami
,
Aracelys López-Castilla
,
Andrea Ori
,
Jenny-Lee Thomassin
,
Benjamin Bardiaux
,
et al.
Article dans une revue
pasteur-03380000v2
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Structural biology by NMR: structure, dynamics, and interactions.
Phineus R L Markwick
,
Thérèse Malliavin
,
Michael Nilges
Article dans une revue
pasteur-01570032v1
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