Ligne de temps
Thérèse Malliavin
Chef(fe) de Groupe
17 sept. 2022
publication
In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification.
Lire plus20 sept. 2021
publication
Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective.
Lire plus11 sept. 2021
publication
Computational and biochemical analysis of type IV pilus dynamics and stability.
Lire plus26 janv. 2021
project
Multi-scale and multi-resolution bio-molecular structure determination by geometric approaches – multiBioStruct
Lire plus01 janv. 2020
publication
Analyzing In Silico the Relationship Between the Activation of the Edema Factor and Its Interaction With Calmodulin.
Lire plus06 sept. 2019
publication
Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach
Lire plus19 juil. 2019
24 juin 2019
publication
Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells
Lire plus03 juin 2019
event
Seminar “Open-active and closed-inactive states of the human alpha7 nicotinic receptor: a molecular dynamics perspective”
Lire plus01 févr. 2019
publication
Publisher Correction: Genomic insights into the 2016-2017 cholera epidemic in Yemen.
Lire plus01 janv. 2019
29 nov. 2018
publication
Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function
Lire plus25 oct. 2018
publication
Closed-locked and Apo-resting State Structures of the Human α7 Nicotinic Receptor: a Computational Study
Lire plus04 sept. 2018
event
Cross-linking Mass Spectrometry constraint selection and Modeling for protein structure determination
Lire plus26 avr. 2018
06 avr. 2018
03 avr. 2018
publication
re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling
Lire plus16 mars 2018
15 mars 2018
event
C3BI Seminar : MixMD: Mapping Protein Surfaces to Discover Druggable Allosteric Sites
Lire plus09 mars 2018
25 janv. 2018
event
C3BI/Dpt.Bio.Structural Seminar – The structural basis of SMS (Short Motif Sequence), mediated communication between proteins: characterization, modeling and manipulation
Lire plus04 oct. 2017
04 oct. 2017
30 juin 2017
publication
A possible desensitized state conformation of the human α7 nicotinic receptor: A molecular dynamics study
Lire plus26 juin 2017
publication
Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics
Lire plus25 mai 2017
16 mai 2017
event
Antonio Mucherino (IRISA, University of Rennes 1): Dynamical Distance Geometry and Proteins
Lire plus25 avr. 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
Lire plus12 sept. 2016
publication
Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa:d-Lac Ligase VanA
Lire plus12 oct. 2015
08 sept. 2015
publication
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.
Lire plus28 août 2015
publication
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.
Lire plus24 juil. 2015
23 juil. 2015
16 juil. 2015
07 juil. 2015
18 juin 2015
publication
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets
Lire plus03 juin 2015
publication
Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information
Lire plus15 avr. 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.
Lire plus11 avr. 2015
publication
Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA
Lire plus21 mars 2015
publication
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis
Lire plus20 mars 2015
publication
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Lire plus28 janv. 2015
publication
An algorithm to enumerate all possible protein conformations verifying a set of distance constraints.
Lire plus16 janv. 2015
publication
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
Lire plus01 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
Lire plus28 juin 2014
09 juin 2014
publication
Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain
Lire plus13 févr. 2014
publication
Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics
Lire plus15 janv. 2014
publication
Functional motions modulating VanA ligand binding unraveled by self-organizing maps
Lire plus01 janv. 2014
publication
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts
Lire plus17 oct. 2013
publication
Stabilization of the integrase-DNA complex by Mg2+ ions and prediction of key residues for binding HIV-1 integrase inhibitors
Lire plus04 juin 2013
publication
Identification of cinnamic acid derivatives as novel antagonists of the prokaryotic proton-gated ion channel GLIC
Lire plus09 janv. 2012
publication
Differential role of calmodulin and calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis
Lire plus01 janv. 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
Lire plus05 mai 2011
publication
Grid computing for improving conformational sampling in NMR structure calculation
Lire plus21 mars 2011
publication
Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study
Lire plus01 mars 2011
publication
Bayesian estimation of NMR restraint potential and weight: a validation on a representative set of protein structures
Lire plus01 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
Lire plus09 juin 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
Lire plus07 juin 2010
publication
Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor
Lire plus01 déc. 2009
publication
ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis
Lire plus15 mai 2009
publication
Influence of different assignment conditions on the determination of symmetric homodimeric structures with ARIA
Lire plus18 févr. 2009
publication
Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex
Lire plus26 sept. 2008
10 sept. 2008
05 juin 2008
publication
Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA
Lire plus01 juin 2008
publication
The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis
Lire plus20 févr. 2008
publication
3D structure determination of the Crh protein from highly ambiguous solid-state NMR restraints
Lire plus22 nov. 2006
publication
ARIA2: automated NOE assignment and data integration in NMR structure calculation
Lire plus01 mars 2006
publication