|
|
Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain.
Edithe Selwa
,
Tru Huynh
,
Giovanni Ciccotti
,
Luca Maragliano
,
Thérèse E Malliavin
Journal articles
pasteur-01107491v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Allosteric activation of Bordetella pertussis adenylyl cyclase by calmodulin: molecular dynamics and mutagenesis studies.
Edithe Selwa
,
Marilyne Davi
,
Alexandre Chenal
,
Ana-Cristina Sotomayor-Pérez
,
Daniel Ladant
,
et al.
Journal articles
pasteur-01107494v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
An algorithm to enumerate all possible protein conformations verifying a set of distance constraints
Andrea Cassioli
,
Benjamin Bardiaux
,
Guillaume Bouvier
,
Antonio Mucherino
,
Rafael Alves
,
et al.
Journal articles
pasteur-01120652v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA.
Fabien Mareuil
,
Thérèse E Malliavin
,
Michael Nilges
,
Benjamin Bardiaux
Journal articles
pasteur-01144918v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
Isidro Cortes-Ciriano
,
Daniel S Murrell
,
Gerard van Westen
,
Andreas Bender
,
Thérèse E Malliavin
Journal articles
pasteur-01398459v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA.
Benjamin Bardiaux
,
Aymeric Bernard
,
Wolfgang Rieping
,
Michael Habeck
,
Thérèse E Malliavin
,
et al.
Journal articles
pasteur-01570029v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
Shardul Paricharak
,
Isidro Cortés-Ciriano
,
Adriaan P Ijzerman
,
Thérèse E Malliavin
,
Andreas Bender
Journal articles
pasteur-01399030v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Analyzing in silico the relationship between the activation of the edema factor and its interaction with calmodulin
Irène Pitard
,
Damien Monet
,
Pierre L Goossens
,
Arnaud Blondel
,
Thérèse E Malliavin
Journal articles
pasteur-02999615v2
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.
Emna Harigua-Souiai
,
Isidro Cortes-Ciriano
,
Nathan Desdouits
,
Thérèse E Malliavin
,
Ikram Guizani
,
et al.
Journal articles
pasteur-01144936v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
The conformational landscape of the ribosomal protein S15 and its influence on the protein interaction with 16S RNA.
Thomas Créty
,
Thérèse E Malliavin
Journal articles
pasteur-01570154v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach
Thérèse E Malliavin
,
Antonio Mucherino
,
Carlile Lavor
,
Leo Liberti
Journal articles
hal-02350285v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules
Daniel S Murrell
,
Isidro Cortes-Ciriano
,
Gerard J P van Westen
,
Ian P Stott
,
Andreas Bender
,
et al.
Journal articles
pasteur-01399284v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Proteochemometric modeling in a Bayesian framework
Isidro Cortes-Ciriano
,
Gerard van Westen
,
Eelke B Lenselink
,
Daniel Murrell
,
Andreas Bender
,
et al.
Journal articles
pasteur-01107505v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|