Malliavin, Thérèse E: search on Z-Library

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1

3D Structure Determination of the Crh Protein from Highly Ambiguous Solid-State NMR Restraints

Loquet, Antoine, Bardiaux, Benjamin, Gardiennet, Carole, Blanchet, Christophe, Baldus, Marc, Nilges, Michael, Malliavin, Thérèse, Böckmann, Anja

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 787 KB

english, 2008

2

Molecular dynamics simulations of HPr under hydrostatic pressure

Muriel Canalia, Thérèse E. Malliavin

Journal:

Year:

2004

Language:

english

File:

PDF, 381 KB

english, 2004

3

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

Laine, Elodie, Martínez, Leandro, Blondel, Arnaud, Malliavin, Thérèse E.

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 823 KB

english, 2010

4

Enhanced Sampling of the Catalytic Domain of the Adenyl Cyclase CyaA from Bordetella Pertussis

Ciriano, Isidro Cortes, Bouvier, Guillaume, Nilges, Michael, Maragliano, Luca, Malliavin, Therese E

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 41 KB

english, 2014

5

Lobeline Docking on AChBP and Nicotinic Receptors: Discriminating Importance of the Pocket Geometry and of the Ligand Configuration

Colas, Claire, Brotel, Xavier, Duclert-Savatier, Nathalie, Nilges, Michael, Joseph, Delphine, E. Malliavin, Therese

Journal:

Letters in Drug Design & Discovery

Year:

2012

Language:

english

File:

PDF, 215 KB

english, 2012

6

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, Michael Nilges

Journal:

BMC Structural Biology

Year:

2008

Language:

english

File:

PDF, 494 KB

english, 2008

7

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

Elodie Laine, Julliane D. Yoneda, Arnaud Blondel, Thérèse E. Malliavin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 898 KB

english, 2008

8

Stability of the I-motif Structure Is Related to the Interactions between Phosphodiester Backbones

Malliavin, Thérèse E., Gau, Jocelyne, Snoussi, Karim, Leroy, Jean-Louis

Journal:

Biophysical Journal

Year:

2003

Language:

english

File:

PDF, 269 KB

english, 2003

9

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

Elodie Laine, Christophe Goncalves, Johanna C. Karst, Aurélien Lesnard, Sylvain Rault, Wei-Jen Tang, Thérèse E. Malliavin, Daniel Ladant, Arnaud Blondel and John Kuriyan

Journal:

Proceedings of the National Academy of Sciences

Year:

2010

Language:

english

File:

PDF, 1.40 MB

english, 2010

10

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

Lamothe, Gilles, Malliavin, Thérèse E.

Journal:

BMC Structural Biology

Year:

2018

Language:

english

File:

PDF, 7.10 MB

english, 2018

11

An estimate of spin diffusion in a spin subset: Application to iterative distance calculation from 3D15N NOESY-HMQC

Thérèse E. Malliavin, Marc A. Delsuc, Vladislav Yu. Orekhov, Alexander S. Arseniev

Journal:

Journal of Biomolecular NMR

Year:

1995

Language:

english

File:

PDF, 821 KB

english, 1995

12

The Residue Network Architecture of a Protein-Protein Complex Reveals the Linkage between Dynamics and Energetics

Laine, Elodie, Yoneda, Julliane D., Blondel, Arnaud, Malliavin, Thèrèse E.

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 66 KB

english, 2009

13

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

Mareuil, Fabien, Malliavin, Thérèse E., Nilges, Michael, Bardiaux, Benjamin

Journal:

Journal of Biomolecular NMR

Year:

2015

Language:

english

File:

PDF, 2.93 MB

english, 2015

14

Building Graphs to Describe Dynamics, Kinetics and Energetics in the D-Ala:D-Lac Ligase Vana

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

Journal:

Biophysical Journal

Year:

2016

Language:

english

File:

PDF, 40 KB

english, 2016

15

Comparison of Different Torsion Angle Approaches for NMR Structure Determination

Benjamin Bardiaux, Thérèse E. Malliavin, Michael Nilges, Alexey K. Mazur

Journal:

Journal of Biomolecular NMR

Year:

2006

Language:

english

File:

PDF, 300 KB

english, 2006

16

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

Benjamin Bardiaux, Aymeric Bernard, Wolfgang Rieping, Michael Habeck, Thérèse E. Malliavin, Michael Nilges

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

17

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

Martinez, Marlet, Duclert-Savatier, Nathalie, Betton, Jean-Michel, Alzari, Pedro M, Nilges, Michael, Malliavin, Thérèse E

Journal:

Year:

2016

Language:

english

File:

PDF, 7.57 MB

english, 2016

18

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

Chiodo, Letizia, Malliavin, Therese E., Giuffrida, Sergio, Maragliano, Luca, Cottone, Grazia

Journal:

Journal of Chemical Information and Modeling

Year:

2018

Language:

english

File:

PDF, 9.49 MB

english, 2018

19

Systematic exploration of protein conformational space using a Distance Geometry approach

Malliavin, Therese E, Mucherino, Antonio, Lavor, Carlile, Liberti, Leo

Journal:

Journal of Chemical Information and Modeling

Year:

2019

Language:

english

File:

PDF, 5.17 MB

english, 2019

20

Quantitative Analysis of Biomolecular NMR Spectra: A Prerequisite for the Determination of the Structure and Dynamics of Biomolecules

Malliavin, Therese

Journal:

Current Organic Chemistry

Year:

2006

Language:

english

File:

PDF, 87 KB

english, 2006

21

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

Antoine Marin, Thérèse E. Malliavin, Pierre Nicolas, Marc-André Delsuc

Journal:

Journal of Biomolecular NMR

Year:

2004

Language:

english

File:

PDF, 447 KB

english, 2004

22

Erratum: “Molecular Dynamics Simulations of HPR under Hydrostatic Pressure”, volume 74, no. 5, pp. 377–388 (2004)

Muriel Canalia, Thérèse E. Malliavin

Journal:

Year:

2004

File:

PDF, 32 KB

2004

23

Identification of Cinnamic Acid Derivatives As Novel Antagonists of the Prokaryotic Proton-Gated Ion Channel GLIC

Prevost, Marie S., Delarue-Cochin, Sandrine, Marteaux, Justine, Colas, Claire, Van Renterghem, Catherine, Blondel, Arnaud, Malliavin, Thérèse, Corringer, Pierre-Jean, Joseph, Delphine

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 668 KB

english, 2013

24

Structural Biology by NMR: Structure, Dynamics, and Interactions

Markwick, Phineus R. L., Malliavin, Thérèse, Nilges, Michael, McEntyre, Johanna

Journal:

PLoS Computational Biology

Year:

2008

Language:

english

File:

PDF, 289 KB

english, 2008

25

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

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

Journal:

BMC Structural Biology

Year:

2011

Language:

english

File:

PDF, 481 KB

english, 2011

26

Allosteric Activation of Bordetella pertussis Adenylyl Cyclase by Calmodulin

Selwa, Edithe, Davi, Marilyne, Chenal, Alexandre, Sotomayor-Pérez, Ana-Cristina, Ladant, Daniel, Malliavin, Thérèse E.

Journal:

Journal of Biological Chemistry

Year:

2014

Language:

english

File:

PDF, 3.40 MB

english, 2014

27

The Interval Branch-And-Prune Algorithm for the Protein Structure Determination

Malliavin, Thérèse E., Worley, Bradley, Bardiaux, Benjamin, Bouvier, Guillaume, Machat, Mohamed, Cassioli, Andrea, Lavor, Carlile, Liberti, Leo, Nilges, Michael

Journal:

Biophysical Journal

Year:

2017

Language:

english

File:

PDF, 45 KB

english, 2017

28

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

Leandro Martínez, Elodie Laine, Thérèse E. Malliavin, Michael Nilges, Arnaud Blondel

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2009

Language:

english

File:

PDF, 851 KB

english, 2009

29

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

Cassioli, Andrea, Bardiaux, Benjamin, Bouvier, Guillaume, Mucherino, Antonio, Alves, Rafael, Liberti, Leo, Nilges, Michael, Lavor, Carlile, Malliavin, Thérèse E

Journal:

BMC Bioinformatics

Year:

2015

Language:

english

File:

PDF, 2.85 MB

english, 2015

30

Proteochemometric modeling in a Bayesian framework

Cortes-Ciriano, Isidro, van Westen, Gerard JP, Lenselink, Eelke, Murrell, Daniel S, Bender, Andreas, Malliavin, Thérèse

Journal:

Journal of Cheminformatics

Year:

2014

Language:

english

File:

PDF, 808 KB

english, 2014

31

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

Duclert-Savatier, Nathalie, Bouvier, Guillaume, Nilges, Michael, Malliavin, Therese E.

Journal:

Journal of Chemical Information and Modeling

Year:

2016

Language:

english

File:

PDF, 8.34 MB

english, 2016

32

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

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

Journal:

Journal of Cheminformatics

Year:

2015

Language:

english

File:

PDF, 1.98 MB

english, 2015

33

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

Cortés-Ciriano, Isidro, van Westen, Gerard J.P., Bouvier, Guillaume, Nilges, Michael, Overington, John P., Bender, Andreas, Malliavin, Thérèse E.

Journal:

Year:

2015

Language:

english

File:

PDF, 638 KB

english, 2015

34

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

Malliavin, Thérèse

Journal:

Year:

2017

Language:

english

File:

PDF, 5.96 MB

english, 2017

35

Compression of multidimensional NMR data sets

Thérèse E Malliavin, Marl A Delsuc, Jean Y Lallemand

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 318 KB

english, 1969

36

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

Aymeric Bernard, Wim F. Vranken, Benjamin Bardiaux, Michael Nilges, Thérèse E. Malliavin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2011

Language:

english

File:

PDF, 1.43 MB

english, 2011

37

Computation of relaxation matrix elements from incomplete NOESY data sets

Thérèse E. Malliavin, Marc A. Delsuc, Jean Y. Lallemand

Journal:

Journal of Biomolecular NMR

Year:

1992

Language:

english

File:

PDF, 621 KB

english, 1992

38

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

Cortés-Ciriano, Isidro, Ain, Qurrat Ul, Subramanian, Vigneshwari, Lenselink, Eelke B., Méndez-Lucio, Oscar, IJzerman, Adriaan P., Wohlfahrt, Gerd, Prusis, Peteris, Malliavin, Thérèse E., van Westen, G

Journal:

Year:

2015

Language:

english

File:

PDF, 4.59 MB

english, 2015

39

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

Cortes-Ciriano, Isidro, Bender, Andreas, Malliavin, Thérèse E.

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 981 KB

english, 2015

40

Molecular Motions as a Drug Target: Mechanistic Simulations of Anthrax Toxin Edema Factor Function Led to the Discovery of Novel Allosteric Inhibitors

Laine, Élodie, Martínez, Leandro, Ladant, Daniel, Malliavin, Thérèse, Blondel, Arnaud

Journal:

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

41

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

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

Journal:

BMC Bioinformatics

Year:

2015

Language:

english

File:

PDF, 3.83 MB

english, 2015

42

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

Edithe Selwa, Elodie Laine, Thérèse E. Malliavin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2012

Language:

english

File:

PDF, 2.25 MB

english, 2012

43

Dynamics and Energetics: A Consensus Analysis of the Impact of Calcium on EF-CaM Protein Complex

Laine, Elodie, Blondel, Arnaud, Malliavin, Thérèse E.

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 2.26 MB

english, 2009

44

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

Duclert-Savatier, Nathalie, Bouvier, Guillaume, Nilges, Michael, Malliavin, Thérèse E., Papaleo, Elena

Journal:

Year:

2018

Language:

english

File:

PDF, 2.31 MB

english, 2018

45

Proteochemometric modelling coupled toin silicotarget prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules

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

Journal:

Journal of Cheminformatics

Year:

2015

Language:

english

File:

PDF, 1.10 MB

english, 2015

46

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

Jean-Luc Pons, Thérèse E. Malliavin, Marc A. Delsuc

Journal:

Journal of Biomolecular NMR

Year:

1996

Language:

english

File:

PDF, 682 KB

english, 1996

47

Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps

Bouvier, Guillaume, Duclert-Savatier, Nathalie, Desdouits, Nathan, Meziane-Cherif, Djalal, Blondel, Arnaud, Courvalin, Patrice, Nilges, Michael, Malliavin, Thérèse E.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 2.95 MB

english, 2014

48

Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features

Ain, Qurrat U., Méndez-Lucio, Oscar, Ciriano, Isidro Cortés, Malliavin, Thérèse, van Westen, Gerard J. P., Bender, Andreas

Journal:

Integrative Biology

Year:

2014

Language:

english

File:

PDF, 3.07 MB

english, 2014

49

Refined solution structure and backbone dynamics of 15N-labeled C12A-p8MTCP studied by NMR relaxation

Philippe Barthe, Laurent Chiche, Nathalie Declerck, Marc-André Delsuc, Jean-François Lefèvre, Thérèse Malliavin, Joel Mispelter, Marc-Henri Stern, Jean-Marc Lhoste, Christian Roumestand

Journal:

Journal of Biomolecular NMR

Year:

1999

Language:

english

File:

PDF, 275 KB

english, 1999

50

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

Cortés-Ciriano, Isidro, Bender, Andreas, Malliavin, Thérèse

Journal:

Molecular Informatics

Year:

2015

Language:

english

File:

PDF, 1.02 MB

english, 2015

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