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List of works by Thérèse Malliavin

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

scientific article

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

scientific article

A general algorithm for peak-tracking in multi-dimensional NMR experiments.

scientific article published on 10 February 2007

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

scientific article published on 30 June 2017

ARIA for solution and solid-state NMR.

scientific article published in January 2012

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

scientific article

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

scientific article published in December 2009

Accurate NMR structures through minimization of an extended hybrid energy

scientific article published in September 2008

Accurate estimation of inter-atomic distances in large proteins by NMR

scientific article published on 01 September 1992

Activation of the Edema Factor of Bacillus anthracis by Calmodulin: Evidence of an Interplay between the EF-Calmodulin Interaction and Calcium Binding ⬇️

scientific article published on October 6, 2010

Allosteric activation of Bordetella pertussis adenylyl cyclase by calmodulin: molecular dynamics and mutagenesis studies

scientific article published on July 2014

An NMR assignment module implemented in the Gifa NMR processing program ⬇️

scientific article published on January 1, 1998

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

scientific article

An estimate of spin diffusion in a spin subset: Application to iterative distance calculation from 3D 15N NOESY-HMQC ⬇️

scientific article published on February 1, 1995

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

scientific article published on 31 August 2016

CASD-NMR: critical assessment of automated structure determination by NMR

scientific article

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

scientific article published on 07 November 2018

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

scientific article

Comparison of different torsion angle approaches for NMR structure determination.

scientific article published in March 2006

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

scientific article

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

scientific article published in PLoS ONE

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

scientific article published on 09 January 2012

Discrimination of agonists versus antagonists of nicotinic ligands based on docking onto AChBP structures.

scientific article published on 29 June 2011

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

scientific article published on February 2009

From NMR chemical shifts to amino acid types: investigation of the predictive power carried by nuclei.

scientific article published in September 2004

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

scientific article published on 15 January 2014

Gifa V. 4: A complete package for NMR data set processing.

scientific article

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

scientific article

Grid computing for improving conformational sampling in NMR structure calculation ⬇️

scientific article published on May 5, 2011

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

scientific article published on 21 March 2015

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

scientific article

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

scientific article published on 11 April 2015

Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data

scientific article published on 03 March 2016

In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification

scientific article published in 2022

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

scientific article

Insight into protein nuclear magnetic resonance research

scientific article published on 01 August 1990

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

scientific article published on 21 March 2011

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

scientific article

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

scientific article published on 26 June 2017

Molecular dynamics simulations of HPr under hydrostatic pressure.

scientific article

NMRb: a web-site repository for raw NMR datasets.

scientific article published on 29 July 2004

Ordering Protein Contact Matrices.

scientific article published on 16 March 2018

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

scientific article published on 20 March 2015

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

scientific article published on 17 October 2013

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

scientific article published on 24 June 2019

Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach

scientific article published on 06 September 2019

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

scientific article published on 3 June 2015

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

scientific article published on 09 June 2014

The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations

scientific article published on 24 November 2011

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

scientific article

Use of the Cadzow procedure in 2D NMR for the reduction of t(1) noise

scientific article published on 01 December 1995

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

scientific article published on 3 April 2018

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