Timeline

Thérèse Malliavin
Group Leader
06 Sep 2019
publication

Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach

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19 Jul 2019
project

Genomic insights into the 2016-2017 cholera epidemic in Yemen

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24 Jun 2019
publication

Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells

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03 Jun 2019
event

Seminar “Open-active and closed-inactive states of the human alpha7 nicotinic receptor: a molecular dynamics perspective”

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02 Jan 2019
publication

Genomic insights into the 2016-2017 cholera epidemic in Yemen

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29 Nov 2018
publication

Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function

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25 Oct 2018
publication

Closed-locked and Apo-resting State Structures of the Human α7 Nicotinic Receptor: a Computational Study

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04 Sep 2018
event

Cross-linking Mass Spectrometry constraint selection and Modeling for protein structure determination

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26 Apr 2018
publication

Minimal NMR distance information for rigidity of protein graphs

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06 Apr 2018
event

Seminar of the Department of Structural Biology and Chemistry

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03 Apr 2018
publication

re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling

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16 Mar 2018
publication

Ordering Protein Contact Matrices

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15 Mar 2018
event

C3BI Seminar : MixMD: Mapping Protein Surfaces to Discover Druggable Allosteric Sites

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09 Mar 2018
publication

Tuning interval Branch-and-Prune for protein structure determination

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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

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04 Oct 2017
project

Conformational sampling and functional dynamics of histidine kinases

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04 Oct 2017
project

Development of inhibitors targeting the allosteric activation of adenyl cyclases

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30 Jun 2017
publication

A possible desensitized state conformation of the human α7 nicotinic receptor: A molecular dynamics study

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26 Jun 2017
publication

Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics

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25 May 2017
event

Carlile Lavor (UNICAMP, Brazil): Distance Geometry and Conformal Clifford Algebra

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16 May 2017
event

Antonio Mucherino (IRISA, University of Rennes 1): Dynamical Distance Geometry and Proteins

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25 Apr 2017
event

Computational geometry for the determination of biomolecular structures

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01 Oct 2016
publication

Modification in hydrophobic packing of HAMP domain induces a destabilization of the auto-phosphorylation site in the histidine kinase CpxA

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12 Sep 2016
publication

Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa:d-Lac Ligase VanA

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12 Oct 2015
project

Computational geometry for the determination of biomolecular structures

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08 Sep 2015
publication

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

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28 Aug 2015
publication

Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules

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24 Jul 2015
publication

A Structural Model of the Human α7 Nicotinic Receptor in an Open Conformation

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23 Jul 2015
software

ARIA (Ambiguous Restraints for Iterative Assignment)

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16 Jul 2015
team

Functional dynamics

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07 Jul 2015
project

Bip:Bip

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18 Jun 2015
publication

Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets

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03 Jun 2015
publication

Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information

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11 May 2015
team

Structural Bioinformatics

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15 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

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11 Apr 2015
publication

Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA

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21 Mar 2015
publication

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis

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20 Mar 2015
publication

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

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28 Jan 2015
publication

An algorithm to enumerate all possible protein conformations verifying a set of distance constraints

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16 Jan 2015
publication

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

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01 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

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28 Jun 2014
publication

Proteochemometric modeling in a Bayesian framework

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09 Jun 2014
publication

Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain

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13 Feb 2014
publication

Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics

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15 Jan 2014
publication

Functional motions modulating VanA ligand binding unraveled by self-organizing maps

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01 Jan 2014
publication

Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts

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17 Oct 2013
publication

Stabilization of the integrase-DNA complex by Mg2+ ions and prediction of key residues for binding HIV-1 integrase inhibitors

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04 Jun 2013
publication

Identification of cinnamic acid derivatives as novel antagonists of the prokaryotic proton-gated ion channel GLIC

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09 Jan 2012
publication

Differential role of calmodulin and calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis

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01 Jan 2012
publication

ARIA for solution and solid-state NMR

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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

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05 May 2011
publication

Grid computing for improving conformational sampling in NMR structure calculation

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21 Mar 2011
publication

Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study

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01 Mar 2011
publication

Bayesian estimation of NMR restraint potential and weight: a validation on a representative set of protein structures

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01 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

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09 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

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07 Jun 2010
publication

Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor

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01 Dec 2009
publication

ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis

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15 May 2009
publication

Influence of different assignment conditions on the determination of symmetric homodimeric structures with ARIA

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18 Feb 2009
publication

Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex

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26 Sep 2008
publication

Structural biology by NMR: structure, dynamics, and interactions

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10 Sep 2008
publication

Accurate NMR structures through minimization of an extended hybrid energy

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05 Jun 2008
publication

Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA

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01 Jun 2008
publication

The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis

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20 Feb 2008
publication

3D structure determination of the Crh protein from highly ambiguous solid-state NMR restraints

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22 Nov 2006
publication

ARIA2: automated NOE assignment and data integration in NMR structure calculation

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01 Mar 2006
publication

Comparison of different torsion angle approaches for NMR structure determination

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