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

por Malliavin, Thérèse E
Publicado 2017

Tandem domain structure determination based on a systematic enumeration of conformations

por Malliavin, Thérèse E.
Publicado 2021

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

por Lamothe, Gilles, Malliavin, Thérèse E.
Publicado 2018

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

por Pitard, Irène, Malliavin, Thérèse E
Publicado 2019

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

por Mareuil, Fabien, Malliavin, Thérèse E., Nilges, Michael, Bardiaux, Benjamin
Publicado 2015

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

por Duclert-Savatier, Nathalie, Martínez, Leandro, Nilges, Michael, Malliavin, Thérèse E
Publicado 2011

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

por Duclert-Savatier, Nathalie, Bouvier, Guillaume, Nilges, Michael, Malliavin, Thérèse E.
Publicado 2016

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

por Duclert-Savatier, Nathalie, Bouvier, Guillaume, Nilges, Michael, Malliavin, Thérèse E.
Publicado 2018

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

por Chiodo, Letizia, Malliavin, Thérèse E., Maragliano, Luca, Cottone, Grazia, Ciccotti, Giovanni
Publicado 2015

Analyzing In Silico the Relationship Between the Activation of the Edema Factor and Its Interaction With Calmodulin

por Pitard, Irène, Monet, Damien, Goossens, Pierre L., Blondel, Arnaud, Malliavin, Thérèse E.
Publicado 2020

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

por Bardiaux, Benjamin, Bernard, Aymeric, Rieping, Wolfgang, Habeck, Michael, Malliavin, Thérèse E, Nilges, Michael
Publicado 2008

Conformational Changes in Acetylcholine Binding Protein Investigated by Temperature Accelerated Molecular Dynamics

por Mohammad Hosseini Naveh, Zeynab, Malliavin, Therese E., Maragliano, Luca, Cottone, Grazia, Ciccotti, Giovanni
Publicado 2014

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small...

por Paricharak, Shardul, Cortés-Ciriano, Isidro, IJzerman, Adriaan P, Malliavin, Thérèse E, Bender, Andreas
Publicado 2015

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

por Cortes-Ciriano, Isidro, Murrell, Daniel S, van Westen, Gerard JP, Bender, Andreas, Malliavin, Thérèse E
Publicado 2015

Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective

por Paillares, Eléa, Marechal, Maud, Swistak, Léa, Tsoumtsa Meda, Landry, Lemichez, Emmanuel, Malliavin, Thérèse E.
Publicado 2021

Low-resolution description of the conformational space for intrinsically disordered proteins

por Förster, Daniel, Idier, Jérôme, Liberti, Leo, Mucherino, Antonio, Lin, Jung-Hsin, Malliavin, Thérèse E.
Publicado 2022

Simultaneous use of solution, solid-state NMR and X-ray crystallography to study the conformational landscape of the Crh protein during oligomerization and crystallization

por Bardiaux, Benjamin, Favier, Adrien, Etzkorn, Manuel, Baldus, Marc, Böckmann, Anja, Nilges, Michael, Malliavin, Thérèse E
Publicado 2010

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling

por Cortes-Ciriano, Isidro, van Westen, Gerard JP, Murrell, Daniel S, Lenselink, Eelke B, Bender, Andreas, Malliavin, Therese E
Publicado 2015

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

por Cottone, Grazia, Chiodo, Letizia, Maragliano, Luca, Popoff, Michel-Robert, Rasetti-Escargueil, Christine, Lemichez, Emmanuel, Malliavin, Thérèse E.
Publicado 2022

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

por Harigua-Souiai, Emna, Cortes-Ciriano, Isidro, Desdouits, Nathan, Malliavin, Thérèse E, Guizani, Ikram, Nilges, Michael, Blondel, Arnaud, Bouvier, Guillaume
Publicado 2015