Timeline
![](https://research.pasteur.fr/wp-content/uploads/2015/09/research.pasteur.fr_3ccf6f5-150x150.jpg)
Thérèse Malliavin
Group Leader
17 Sep 2022
publication
In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification.
Read more20 Sep 2021
publication
Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective.
Read more11 Sep 2021
publication
Computational and biochemical analysis of type IV pilus dynamics and stability.
Read more26 Jan 2021
project
Multi-scale and multi-resolution bio-molecular structure determination by geometric approaches – multiBioStruct
Read more01 Jan 2020
publication
Analyzing In Silico the Relationship Between the Activation of the Edema Factor and Its Interaction With Calmodulin.
Read more06 Sep 2019
publication
Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach
Read more19 Jul 2019
24 Jun 2019
publication
Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells
Read more03 Jun 2019
event
Seminar “Open-active and closed-inactive states of the human alpha7 nicotinic receptor: a molecular dynamics perspective”
Read more01 Feb 2019
publication
Publisher Correction: Genomic insights into the 2016-2017 cholera epidemic in Yemen.
Read more01 Jan 2019
29 Nov 2018
publication
Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function
Read more25 Oct 2018
publication
Closed-locked and Apo-resting State Structures of the Human α7 Nicotinic Receptor: a Computational Study
Read more04 Sep 2018
event
Cross-linking Mass Spectrometry constraint selection and Modeling for protein structure determination
Read more26 Apr 2018
06 Apr 2018
03 Apr 2018
publication
re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling
Read more16 Mar 2018
15 Mar 2018
event
C3BI Seminar : MixMD: Mapping Protein Surfaces to Discover Druggable Allosteric Sites
Read more09 Mar 2018
25 Jan 2018
event
C3BI/Dpt.Bio.Structural Seminar – The structural basis of SMS (Short Motif Sequence), mediated communication between proteins: characterization, modeling and manipulation
Read more04 Oct 2017
04 Oct 2017
30 Jun 2017
publication
A possible desensitized state conformation of the human α7 nicotinic receptor: A molecular dynamics study
Read more26 Jun 2017
publication
Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics
Read more25 May 2017
16 May 2017
event
Antonio Mucherino (IRISA, University of Rennes 1): Dynamical Distance Geometry and Proteins
Read more25 Apr 2017
01 Oct 2016
publication
Modification in hydrophobic packing of HAMP domain induces a destabilization of the auto-phosphorylation site in the histidine kinase CpxA
Read more12 Sep 2016
publication
Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa:d-Lac Ligase VanA
Read more12 Oct 2015
08 Sep 2015
publication
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.
Read more28 Aug 2015
publication
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.
Read more24 Jul 2015
23 Jul 2015
16 Jul 2015
07 Jul 2015
18 Jun 2015
publication
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets
Read more03 Jun 2015
publication
Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information
Read more15 Apr 2015
publication
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
Read more11 Apr 2015
publication
Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA
Read more21 Mar 2015
publication
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis
Read more20 Mar 2015
publication
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Read more28 Jan 2015
publication
An algorithm to enumerate all possible protein conformations verifying a set of distance constraints.
Read more16 Jan 2015
publication
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
Read more01 Nov 2014
publication
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
Read more28 Jun 2014
09 Jun 2014
publication
Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain
Read more13 Feb 2014
publication
Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics
Read more15 Jan 2014
publication
Functional motions modulating VanA ligand binding unraveled by self-organizing maps
Read more01 Jan 2014
publication
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts
Read more17 Oct 2013
publication
Stabilization of the integrase-DNA complex by Mg2+ ions and prediction of key residues for binding HIV-1 integrase inhibitors
Read more04 Jun 2013
publication
Identification of cinnamic acid derivatives as novel antagonists of the prokaryotic proton-gated ion channel GLIC
Read more09 Jan 2012
publication
Differential role of calmodulin and calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis
Read more01 Jan 2012
24 Nov 2011
publication
The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations
Read more05 May 2011
publication
Grid computing for improving conformational sampling in NMR structure calculation
Read more21 Mar 2011
publication
Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study
Read more01 Mar 2011
publication
Bayesian estimation of NMR restraint potential and weight: a validation on a representative set of protein structures
Read more01 Oct 2010
publication
Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding
Read more09 Jun 2010
publication
Simultaneous use of solution, solid-state NMR and X-ray crystallography to study the conformational landscape of the Crh protein during oligomerization and crystallization
Read more07 Jun 2010
publication
Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor
Read more01 Dec 2009
publication
ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis
Read more15 May 2009
publication
Influence of different assignment conditions on the determination of symmetric homodimeric structures with ARIA
Read more18 Feb 2009
publication
Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex
Read more26 Sep 2008
10 Sep 2008
05 Jun 2008
publication
Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA
Read more01 Jun 2008
publication
The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis
Read more20 Feb 2008
publication
3D structure determination of the Crh protein from highly ambiguous solid-state NMR restraints
Read more22 Nov 2006
publication
ARIA2: automated NOE assignment and data integration in NMR structure calculation
Read more01 Mar 2006
publication