Communication scientifique

articles dans revues à comite de lecture (64)

1) Stoven* V., Lallemand J.Y., Abergel D., Bouaziz S., Delsuc M.A., Ekondzi A., Guittet E., Laplante S., Le Goas R., Malliavin T.E., Mikou A., Reisdorf C., Robin M., van Heijenoort C., Yang Y. "Insight into protein nuclear magnetic resonance research", Biochimie 72, 531 (1990)

2) Malliavin T.E., Delsuc* M.A. et Lallemand J.Y. "Compression of Multidimensional Data-sets", J. Magn. Res. 93, 630 (1991)

3) Malliavin T.E., Delsuc* M.A. et Lallemand J.Y. "Computation of Redfield matrix elements for incomplete NOESY data-sets", J. Biomolec. NMR 2, 349-360 (1992)

4) Malliavin T.E., Rouh A., Delsuc* M.A. et Lallemand J.Y. "Approche directe de la détermination de structures moléculaires à partir de l'effet Overhauser nucléaire", CRAS série II 315, 653-659 (1992)

5) Reisdorf C., Malliavin T.E. et Delsuc* M.A. "Accurate estimation of inter-atomic distances in large proteins by NMR", Biochimie 74, 809-813 (1992)

6) Malliavin T.E. et Delsuc* M.A. ``A decomposition of the nOe intensity matrix'', Statistical Mechanics, Protein Structure and Protein-Substrate Interactions, Ed. By S. Doniach, Phenum Press, New York, (1994).

7) Malliavin T.E. et Delsuc* M.A. "A decomposition of the nOe intensity matrix", J. Chim. Phys. 91, 639-645 (1994)

8) Malliavin T.E., Delsuc* M.A., Orekhov V.Y. et Arseniev, A.S. ``An estimate of spin diffusion in a spin subset: Application to iterative distance calculation from 3D 15N NOESY-HMQC'', J. Biomolec. NMR 5, 193-201 (1995)

9) Brissac C., Malliavin T.E. et Delsuc* M.A., ``Use of the Cadzow procedure in 2D NMR for the reduction of t1 noise'', J. Biomolec. NMR 6, 361-365 (1995)

10) Pons J.L., Malliavin T.E. et Delsuc* M.A., "Gifa V.4: a complete package for NMR data set processing", J. Biomolec. NMR, 8, 445-452 (1997)

11) Malliavin T.E., Louis V. et Delsuc* M.A., "The DOSY experiment provides insights into the protegrin-lipid interaction'', J.Chim.Phys., 95, 178-186 (1998)

12) Delsuc* M.A. et Malliavin T.E., "Maximum entropy processing of DOSY NMR spectra", Anal. Chem., 70, 2146-2148 (1998)

13) Malliavin* T.E., Desvaux H. et Delsuc M.A., ``Conditions for the Measurement of Quantitative Off--Resonance ROESY Intensities'', Magn. Res. Chem., 36, 801-806 (1998)

14) Malliavin T.E., Pons J.L. et Delsuc* M.A., "An NMR assignment module implemented in the GIFA NMR processing program", Bioinformatics, 14, 624-631 (1998)

15) Malliavin* T.E., Desvaux H., Aumelas A., Chavanieu A. et Delsuc M.A., "Quantitative measurement of longitudinal and transverse cross--relaxation rates: an application to the analysis of the internal dynamics of ranalexin in water and trifluoroethanol", J. Magn.Reson, 140, 189-199 (1999).

16) Malliavin* T.E., Desvaux H. et Delsuc M.A., "Quantitative determination of longitudinal and transverse cross-relaxation rates", J. Chim. Phys., 96, 1608-1615 (1999).

17) Barthe P., Chiche L., Declerck N. Delsuc M.A., Lefèvre J.F., Malliavin T., Mispelter J., Stern M.H., Lhoste J.M. et Roumestand* C. "Refined solution structure and backbone dynamics of 15N-labeled C12A-p8MTCP1 studied by NMR relaxation", J. Biomol. NMR, 15, 271-288 (1999).

18) Malliavin* T.E., Barthe P. et Delsuc M.A., "FIRE: predicting the spatial proximity of protein residues from a 3D HSQC-NOESY", Theor. Chem. Accts, 106, 91-97 (2001).

19) Malliavin* T.E. et Giudice, E., "Analysis of peptide rotational diffusion by homonuclear NMR", Biopolymers, 63, 335-342 (2002).

20) Malliavin* T.E., Snoussi K., et Leroy J.L, "The NMR structure of [Xd(C2)]4 investigated by molecular dynamics simulations", Magn. Reson. Chem., 41, 18-25 (2003).

21) Auguin D., Catherinot V., Malliavin* T.E., Pons J.L., et Delsuc M.A, "Superpositions of chemical shifts in NMR spectra can be overcome to determine automatically the structure of a protein", Spectroscopy, 17(2-3), 559-568 (2003).

22) Malliavin* T.E., Gau J., Snoussi K., et Leroy J.L, "Stability of the i-motif structure is related to the interactions between phosphodiester backbones", Biophys. J. 84, 3838-3847 (2003).

23) Canalia M., Malliavin* T.E., Kremer W., et Kalbitzer H.R. "Molecular dynamics simulations of HPr under hydrostatic pressure", Biopolymers 74, 377-388 (2004).

24) Marin A., Malliavin* T.E., Nicolas P., et Delsuc M.A. "From NMR chemical shifts to amino acid types: investigation of the predictive power carried by nuclei.", J. Biomolec. NMR 30, 47-60 (2004).

25) Pons* J.L., Malliavin T.E., Tramesel D. et Delsuc M.A. "NMRb: a web-site repository for raw NMR data-sets.", Bioinformatics 20, 3707-3709 (2004).

26) Malliavin, T.E., "Quantitative analysis of biomolecular NMR spectra: a prerequisite for the determination of the structure and dynamics of biomolecules.", Current Organic Chemistry 10, 555-568 (2006).

27) Bardiaux B., Malliavin* T.E., Nilges M. et Mazur A.K. "Comparison of different torsion angle approaches for NMR structure determination", J. Biomol. NMR 34, 153-166 (2006).

28) Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E. et Nilges* M. "ARIA2: automated NOE assignment and data integration in NMR structure calculation", Bioinformatics 23, 381-382 (2007).

29) Ravel* P., Kister G., Malliavin T.E. et Delsuc M.A. "A General algorithm for peak-tracking in multi-dimensional NMR experiment.", J. Biomol. NMR 37, 265-275 (2007).

30) Créty T. et Malliavin* T.E. "The conformational landscape of the ribosomal protein S15 and its influence on the protein interaction with 16S RNA.", Biophys. J. 92, 2647-2665 (2007).

31) Laine E., Yoneda J.D., Blondel A. et Malliavin* T.E. "The Conformational Plasticity of Calmodulin Upon Calcium Complexation Gives a Model of its Interaction With the Oedema Factor of Bacillus anthracis", Proteins, 71,1813-1829 (2008).

32) Markwick P.R., Malliavin T. et Nilges* M. “Structural biology by NMR: structure, dynamics, and interactions.” PLoS Comput Biol. 4, e1000168 (2008).

33) Martinez* L., Malliavin T.E., Nilges M. et Blondel A. “Computer Simulations of Product Dissociation from the Active Site of the Anthrax Edema Factor” in Proceedings of From Computational Biophysics to Systems Biology 2008, 19–21 May 2008, Jülich, Germany (2008).

34) Loquet A., Bardiaux B., Gardiennet C., Blanchet C., Baldus M., Nilges M., Malliavin T.E. et Böckmann* A. "3D structure determination of the Crh protein from highly ambiguous solid-state NMR restraints. J Am Chem Soc. 130, 3579-3589 (2008).

35) Nilges* M., Bernard A., Bardiaux B., Malliavin T.E., Habeck M. et Rieping W. "Minimisation of an extended hybrid energy removes human bias and results in more accurate NMR structures.", Structure 16, 305-312 (2008).

36) Malliavin* T.E., Munier-Lehman H. et Stoven V. "Virtual screening of the Guanylate Monophosphate Kinase (GMPK) family: investigating the rules of ligand specificity." Letters in Drug Design & Discovery 5, 319-326 (2008).

37) Bardiaux* B., Bernard A., Rieping W., Habeck M., Malliavin T.E. et Nilges M. "Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA.", BMC Structural Biology 8, 30 (2008).

38) Laine E., Blondel A. et Malliavin* T.E. "Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex.", Biophysical J. 96, 1249-1263 (2009).

39) Bardiaux B., Bernard A., Rieping W., Habeck M., Malliavin* T.E. et Nilges M. "Influence of different assignment conditions on the determination of symmetric homodimeric structures with ARIA.", Proteins 75, 569-585 (2009).

40) Martínez L., Laine E., Malliavin* T.E., Nilges M. et Blondel A. “ATP conformations and ion binding modes in the active site of anthrax edema factor: A computational analysis.”, Proteins 77, 971-83 (2009).

41) Rosato* A., Bagaria A., Baker D., Bardiaux B., Cavalli A., Doreleijers J.F., Giachetti A., Guerry P., Güntert P., Herrmann T., Huang Y.J., Jonker H.R., Mao B., Malliavin T.E., Montelione G.T., Nilges M., Raman S., van der Schot G., Vranken W.F., Vuister G.W. et Bonvin A.M. “CASD-NMR: critical assessment of automated structure determination by NMR.” Nat Methods. 6, 625-626 (2009).

42) Bardiaux B., Favier A., Etzkorn M., Baldus M., Böckmann A. , Nilges M. and Malliavin* T.E. “Simultaneous use of solution, solid-state NMR and X-ray crystallography to study the conformational landscape of the Crh protein during oligomerization and crystallization”, Advances and Applications in Bioinformatics and Chemistry 3, 25-38 (2010).

43) Laine E., Goncalves C., Karst J.C., Lesnard A., Rault S., Tang W.J., Malliavin* T.E., Ladant* D. et Blondel* A. “Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor“, Proc Natl Acad Sci U S A. 107, 11277-11282 (2010).

44) Laine* E., Martínez L., Blondel A. et Malliavin* T.E. “Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding”, Biophys J. 99, 2264-2272 (2010).

45) Bernard A., Vranken W.F., Bardiaux B., Nilges M. et Malliavin* T.E. “Bayesian estimation of NMR restraint potential and weight: a validation on a representative set of protein structures”, Proteins 79, 1525-1537 (2011)

46) Martínez* L., Malliavin T.E. et Blondel A. "Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study", Proteins 79, 1649-1661 (2011).

47) Taly A., Colas C., Malliavin T., Blondel A., Nilges M., Corringer P.J., Joseph* D. "Discrimination of agonists versus antagonists of nicotinic ligands based on docking onto AChBP structures" J Mol Graph Model 30, 100-109 (2011).

48) Mareuil F., Blanchet C., Malliavin T.E., Nilges* M. “Grid computing for improving conformational sampling in NMR structure calculation” Bioinformatics 27, 1713-1714 (2011).

49) Duclert-Savatier N., Martínez L., Nilges M. et Malliavin* T.E.“The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations” BMC Struct Biol11, 46 (2011).

50) Colas C., Brotel X., Duclert-Savatier N., Nilges M., Joseph D. et Malliavin* T.E.“Docking on AChBP and Nicotinic Receptors: Discriminating Importance of the Pocket Geometry and of the Ligand Configuration”Letters in Drug Design & Discovery, 9, 54-62 (2012).

51) Rosato* A, Aramini JM, Arrowsmith C, Bagaria A, Baker D, Cavalli A, Doreleijers JF, Eletsky A, Giachetti A, Guerry P, Gutmanas A, Güntert P, He Y, Herrmann T, Huang YJ, Jaravine V, Jonker HR, Kennedy MA, Lange OF, Liu G, Malliavin TE, Mani R, Mao B, Montelione GT, Nilges M, Rossi P, van der Schot G, Schwalbe H, Szyperski TA, Vendruscolo M, Vernon R, Vranken WF, Vries Sd, Vuister GW, Wu B, Yang Y, Bonvin AM. "Blind testing of routine, fully automated determination of protein structures from NMR data" Structure 20, 227-236 (2012).

52) Selwa E, Laine E, Malliavin* TE. "Differential role of calmodulin and calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis" Proteins 80, 1028-1040 (2012).

53) Bardiaux B, Malliavin T, Nilges* M. “ARIA for solution and solid-state NMR” Methods Mol Biol 831, 453-483 (2012).

54) Laine E., Martínez L., Ladant D., Malliavin T., Blondel* A. “Molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors.”, Toxins 4, 580-604 (2012).

55) Prevost MS, Delarue-Cochin S, Marteaux J, Colas C, Van Renterghem C, Blondel A, Malliavin* T, Corringer* PJ, Joseph* D. “Identification of Cinnamic Acid Derivatives As Novel Antagonists of the Prokaryotic Proton-Gated Ion Channel GLIC. J Med Chem 56, 4619-4630 (2013).

56) Miri L, Bouvier G, Kettani A, Mikou A, Wakrim L, Nilges M, Malliavin* TE. Stabilization of the -DNA complex by Mg2+ ions and prediction of key residues for binding HIV1 integrase inhibitors. Proteins 82, 466-478 (2014).

57) Bouvier G, Duclert-Savatier N, Desdouits N, Meziane-Cherif D, Blondel A, Courvalin P, Nilges M, Malliavin* T. Functional motions modulating VanA ligand binding unraveled by self-organizing maps. J Chem Info Model 54, 289-301 (2014).

58) Mohammad Hosseini Naveh ZM, Malliavin TE, Maragliano L, Cottone* G, Ciccotti G. Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics. PLoS One 9, e88555 (2014).

59) Selwa E, Huynh T, Ciccotti G, Maragliano* L, Malliavin* TE. Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain. Proteins 82, 2483-2496 (2014).

60) Selwa E, Davi M, Chenal A, Sotomayor-Pérez AC, Ladant* D, Malliavin* TE. Allosteric Activation of Bordetella pertussis Adenylyl Cyclase by Calmodulin: MOLECULAR DYNAMICS AND MUTAGENESIS STUDIES. J Biol Chem 289, 21131-21141 (2014).

61) Cortes-Ciriano I, van Westen GJ, Lenselink EB, Murrell DS, Bender* A, Malliavin* T. Proteochemometric modeling in a Bayesian framework. J Cheminform 6, 35 (2014).

62) Ain Q.U., Oscar Méndez-Lucio O., Cortés Ciriano I., Malliavin T., van Westen G.J.P. and Bender *A. Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features. Integrative Biology (Camb). 6, 1023-1033 (2014).

63) Liggi S, Drakakis G, Koutsoukas A, Cortes-Ciriano I, Martínez-Alonso P, Malliavin TE, Velazquez-Campoy A, Brewerton SC, Bodkin MJ, Evans DA, Glen RC, Carrodeguas JA, Bender* A. Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts. Future Med Chem 6, 2029-2056 (2014).

64) Cortes-Ciriano I, Murrell DS, van Westen GJP, Bender* A and Malliavin * TE. Prediction of the Potency of Mammalian Cyclooxygenase Inhibitors with Ensemble Proteochemometric Modeling . J Cheminform , sous presse.

* corresponding author

publications actes congrès (5)

JOBIM 2011, 28 juin - 1er juillet 2011, Paris. Dynamics Modes of the VanA D-alanyl:D-lactate Ligase are Similar to those the D-alanyl:D-alanine Ligase. -Savatier N., -Cherif D., A., M. etMalliavin T.

JOBIM 2011, 28 juin - 1er juillet 2011, Paris. Analysis of the full orthosteric cavity to discriminate agonist from antagonist ligands in Ac. J., BlA., Malliavin T. et Nilges M.

JOBIM 2011, 28 juin - 1er juillet 2011, Paris. Conformational Plasticity of the Adenylyl Cyclase CyaA from Bordetella Pertussis. Selwa E., Laine E. et Malliavin T.

JOBIM 2011, 28 juin - 1er juillet 2011, Paris. in NMR structure calculation protocol in order to improve the structure quality and convergence. Mareuil F., Blanchet C., Malliavin T. et Nilges M.

10thInternational Symposium on Experimental Algorithms., Kolimpari Chania (Grèce). A., LavC., Malliavin T., Liberti L., Nilges M. et Maculan N. of Pruning Devices on the Solution of Molecular Distance Geometry Problems.

chapitres de livre (4)

Bardiaux B., Malliavin TE, Nilges M, (2012) ARIA for solution and solid-state NMR. Protein NMR Techniques, 3rd Edition. Shekhtman, A., Burz D. (eds). Humana Press ISBN 978-1-61779-479-7

Nilges M., Malliavin T.E., Bardiaux B. (2010) Protein Structure Calculation using Ambiguous Restraints. Solid State NMR Studies of Biopolymers,, A.E., Polenova, T. (eds) John Wiley & Sons Ltd., Chichester, UK, 395-404. ISBN: 978-0-470-72122-3

Nilges M, Malliavin TE, Bardiaux B (2010) Structure Calculation using Ambiguous Restraints. Encyclopedia of Magnetic Resonance.2010. DOI: 10.1002/9780470034590.emrstm1151

Malliavin T.E., Mucherino A., Nilges M. “Distance geometry in structural biology: new perspectives”, in: Distance Geometry: Theory, Methods and Applications, A. Mucherino, C. Lavor, L. Liberti, N. Maculan (Eds.), 410 pages, Springer, 2013, sous presse.

articles de vulgarisation (6)

Birlirakis, N., Berthault, P., Desvaux, H., Goldman, M., Malliavin, T.E. et Piotto, M. "Off-resonance ROESY: a new 1H-NMR method for the simultaneous study of molecular structure and dynamics", Bruker Report 142, 34-38 (1996).

Malliavin, T.E. , et Dardel, F. "Structure des protéines par RMN", Techniques de l'Ingénieur, AF 6 608 (2001).

Catherinot V., Malliavin T.E., Pons J.L., et Delsuc M.A. "L'attribution des spectres RMN: de l'analyse manuelle au traitement automatique", BIOforum International, édition française 2/2002, GIT Verlag (2002).

Catherinot V., Malliavin T.E., Pons J.L., et Delsuc M.A. "The assignment of protein NMR spectra: from manual analysis to automatic processing", BIOforum International GIT Verlag (2002).

Malliavin, T.E. "Simulations de dynamique moléculaire en biochimie", Techniques de l'Ingénieur, AF 6 043 (2003).

Delsuc M.A., Malliavin T.E., Marin A. and Mourrain B. "Biologie moléculaire structurale et géométrie", La Science au présent, Encyclopedia Universalis (2007).


Demande de brevet US no 12/559,638 le 15 septembre 2009. “A new family of molecules inhibiting the interaction between the calmodulin and the adenyl cyclases of Bacillus anthracis and Bordetella pertussis

communication orales dans les congrés (32)

1) Malliavin, T.E., Reisdorf, C., Delsuc, M.A. et Lallemand, J.Y. "A new method of interproton distance obtention from NMR spectra", Réunion REMAX II, 6-7 Juin 1991, Ecole Polytechnique, Palaiseau.

2) Malliavin, T.E. et Delsuc, M.A. ``Proposition d'une nouvelle approche pour la détermination de la structure des protéine'', Deuxièmes Journées de Modélisation Moléculaire, 8-9 Avril 1993, CNUSC, Montpellier.

3) Malliavin, T.E., Delsuc, M.A., Orekhov, V.Y. et Arseniev, A.S. ``Approches pour la détermination de structures de protéines sans étape d'attribution'', 5ème Réunion du groupe thématique: Magnétisme nucléaire et Biologie, 5-8 Octobre 1993, Toulouse, France.

4) Malliavin, T.E., Delsuc, M.A., Orekhov, V.Y. et Arseniev, A.S. ``Obtaining distances from the NOE intensities measured on a 3D NOESY-HMQC'', Use of stable isotopes in NMR studies of protein structure, dynamics and function, 21-23 Mars 1994, Paris, France.

5) Malliavin, T.E., Desvaux, H., Padilla, A. et Delsuc, M.A., "Study of the protein dynamics by off-resonance ROESY experiment", International School of structural Biology and Magnetic Resonance: 3rd course: Protein Dynamics, Function and Design, 16-28 Avril 1997, Erice, Italie.

6) Malliavin, T.E., Desvaux, H., Padilla, A. Aumelas, A. et Delsuc, M.A., "Study of the protein dynamics by off-resonance ROESY experiments", 2nd European Biophysics Congress, 13-17 Juillet 1997, Orléans, France.

7) Malliavin, T.E., Desvaux, H., Aumelas, A. et Delsuc, M.A., "Quantitative determination of longitudinal and transverse cross--relaxation rates", XVIème Congrés du Groupe d'Etude de la Résonance Magnétique, Mai 1999, Aussois, France.

8) Malliavin, T.E., Delsuc, M.A. et Barthe "Methodes d'analyse des spectres RMN en vue de la determination de structure de proteines", Journées Intergroupe de Modélisation, ENS Cachan, 28 Janvier 2000.

9) Malliavin, T.E. "Analysis of peptide internal dynamics and rotational diffusion by homonuclear NMR", Workshop CECAM 2-5 Octobre, 2000 "Molecular modeling methods for the development of NMR in structural biology", Lyon.

10) Malliavin, T.E. "La stabilité de la structure motif-i de l'ADN dépend de la conformation de son squelette phosphodiester", Journées de l'IBPC, janvier 2002.

11) Canalia M. et Malliavin T.E., "Etude par dynamique moléculaire de l'effet de la pression hydrostatique sur la proteine Hpr", 3ème Forum du Réseau Hautes Pression, Collonges la Rouge, 27 -31 mai 2002

12) Malliavin, T.E. "Analysis of NMR observations made under hydrostatic pressure", First International Conference on Biomedical Spectroscopy: from Molecules to Men, 7-10 juillet 2002, Cardiff, Royaume-Uni.

13) Malliavin T.E. "The behavior of HPr under hydrostatic pressure: comparison between molecular dynamics simulations and NMR measurements", Workshop CECAM "Protein folding: bringing theory and experiment together", Septembre 2003, Lyon

14) Malliavin T.E. "Analyse quantitative des spectres RMN pour l'étude des interactions entre biomolécules", Congrés du Groupe de Graphisme et Modélisation Moléculaire, 2-4 Mai 2005, Les Embiez.

15) Créty T. et Malliavin T.E. "Analysis of the electrostatics interactions stabilizing the S15-RNA ribosomal complex", Symposium Curvature and Energy in Biology: The Language of Shape , 4th World Congress of Cellular and Molecular Biology, 7-12 Octobre 2005, Poitiers.

16) Malliavin T.E. "Use of the protein geometry and mechanics to help the NMR structure determination " Workshop ESF "Experimental and computational aspects of high-throughput protein NMR", 17-20 Juin 2006, Göteborg.

17) Malliavin T.E. “Plasticité conformationelle des protéines ribosomaleset interactions avec leur ARN ribosomal” RMN structurale et fonctionnelle: de la molécule aux systèmes intégrés: congrés du groupe thématique “Magnétisme nucléaire et biologie” de la SFBBM, 5-8 Juin 2007, Dourdan.

18) Créty T. et Malliavin T.E. “conformational landscape of the ribosomal protein S15 and its influence on the protein interaction with 16S RNA”.European Biophysical Societies Association (EBSA) Satellite meeting Computational Biophysics, 19 Juillet 2007, Imperial College, Londres.

19) Laine E., Yoneda J.D., Blondel A. et Malliavin T.E.“Inhibiting the interaction between the Oedema Factor from Bacillus anthracis and the calmodulin” Select Biosciences Virtual Discovery, 18-20 Juin 2008 Amsterdam, Pays-Bas (conférence invitée).

20) Bardiaux B., Loquet A., Böckmann A., Nilges M. et Malliavin T.E.“Posof automatic assignment of ssNMR spectra recorded on fully labeled samples”. Workshop “Solid-state NMR”30 Septembre - 3 Octobre 2008, Villa Carlbad Castasegna, Suisse (conférence invitée).

21) Laine E., Selwa E., Blondel A. et Malliavin T.E.“The energetic influences to dissect the hierarchy of interactions into assemblies of protein domains”. CECAM Workshop "Linking Systems Biology and Biomolecular Simulations", 16-19 Novembre 2009, Lausanne, Suisse.

22) Malliavin TE and Nilges M, “-harmonic potential and Bayesian for NMR structure calculation”, Workshop CASD-NMR, 4-7 mai 2010, Florence, 30 minutes.

23) Malliavin TE, “Probing the conformational transition of pathogenes adenyl cyclases: cooperation between molecular modeliong and experimental ligand screening”, Conference in Computational Physics, 23-26 June 2010, Trondheim, Norvège (conférence invitée) 30 minutes.

24) E. Laine, E. Selwa, L. Martinez, A. Blondel, T.E. MalliavinBIT Life Sciences' 3rd Annual World Congress of Biosoft, -25 Mars 2011, Beijing, Chine. “the conformational transition of pathogens adenyl cyclases: cooperation between molecular modeling and experimental ligand screenin.”

25) F. Mareuil, C. Blanchet, M. Nilges, T.E. Malliavin. Ecole thématique CNRS «GRISBI – Calcul scientifique sur Grille pour la bioinformatique», 27 septembre -1er octobre 2010, Roscoff. Grid assisted structure calculation of large protein systems in solid-state NMR context.

26) T.E. Malliavin. EMBO Practical Course: Structure, dynamics and function of biomacromolecules by solution NMR, juillet – 5 août 2011, Münich (Allemagne). NMR structure calculation using ARIA.

27) T.E. Malliavin et A. Blondel. 6th EMBO Practical Course on Biomolecular Simulation, 17-24 Mai 2012, Institut Pasteur. Molecular dynamics practicals.

28) T.E. Malliavin. Gordon Research Conference “Computational aspects of biomolecular NMR”. Snow Mount (Vermont, USA), 2-7 Juin 2013 Hierarchy of NMR distance restraints for exploring conformational space of proteins.

29) T.E. Malliavin. Geometry Algorithm (DGA). Manaus (Brésil), 24-27 Juin 2013. Protein structures as constrained geometric objects.

30) T.E. Malliavin. 2nd French-Brazilian Symposium on Biosciences Fiocruz. Rio de Janeiro-Brazil, 27-28 Mars 2014. Molecular modeling in the frame of structural biology.

31) T.E. Malliavin. EMBO Practical Course: simulation. Paris, France, 20-27 Juillet 2014. Introduction to Molecular Dynamics.

32) T.E. Malliavin. Réunion de l'ANR bip:bip. Marseille, 27 Novembre 2014. An algorithm to enumerate all possible protein conformations verifying a set of distance restraints.

Communication orales de collaborateurs (18)

A. Marin , P. Nicolas, TE Malliavin, MA Delsuc "From NMR chemical shifts to amino acid types: investigation of the predictive power carried by nuclei." "RMN biologique et les enjeux du vivant" Congrès du groupe thématique “Magnétisme nucléaire et biologie” de la SFBBM printemps 2003 : Clermont-Ferrand,

B. Bardiaux “NOE assignment and structure determination of symmetric dimers” -Benelux Meeting on Magnetic Resonance, Mars 2006, Blankenberge, Belgique.

B. Bardiaux , T.E. Malliavin, W. Rieping, M. Habeck et M. Nilges” ARIA 2.2: outils et exemples pour le calcul de structures RMN de complexes protéiques. RMN structurale et fonctionnelle: de la molécule aux systèmes intégrés: congrés du groupe thématique “Magnétisme nucléaire et biologie” de la SFBBM, 5-8 Juin 2007, Dourdan.

E. Laine CCPB Annual Conference: frontiers of biomolecular simulation, 7-9 Janvier 2008, Bristol, UK. The Conformational Plasticity of Calmodulin Upon Calcium Complexation Gives a Model of its Interaction With the Oedema Factor of Bacillus anthracis.

E. Laine STAPA Congress, Institut Pasteur, 24 Jun. 2008, Paris, France. Search for inhibitors of the anthrax oedema factor activation.

E. Laine Computer Simulation and Theory of Macromolecules, 18-20 Avril 2008, Hünfeld, Allemagne. the effect of Ca2+ through the residue network of the complex between the adenylyl cyclase EF and calmodulin.

E. Laine Journées Départementales de Biologie Structurale et Chimie (Structural Biology and Chemistry Department), Institut Pasteur, 13-14 Dec. 2007, Paris, France. Structural mobility of the anthrax toxin and search for inhibitors.

E. Laine Coarse-grained modelling of biomolecules. 31 Janv-2 Fév. 2007, Evry, France. Elastic networks: Representing the EF-CaM complex by a coarse-grained model using geometrical constraints and energetical influences.

N. Duclert-Savatier Congrés du groupe thématique “Magnétisme nucléaire et biologie” (SFBBM), 2-5 Juin 2009, Dourdan, France. étein silicodes points de rupture de l’architecture d’un domaine SH3.

F. Mareuil. Réunion GRISBI 6-27 mai 2011, Lyon. Calculs de structures RMN à l'aide d'ARIA. Déploiement sur l'infrastructure RENABI GRISBI.

C. Blanchet. User Forum 5, 12-15 Avril 2010, Uppsala (Suède). assisted structure calculation of large protein systems in solid-state NMR context.

L. Maragliano. CECAM Workshop Free energy calculations: From theory to applications. 4-8 Juin 2012, Ecole des Ponts ParisTech (Marne la Vallée). Temperature Accelerated Molecular Dynamics Simulations of Biological Molecules.

I. Cortès Ciriano. IVth Annual Retreat Pasteur Paris University International Doctoral Program, 24-26 Avril 2013, Avignon. A Continuum from Protein Conformation Space to Ligand/Target Space

I. Cortès Ciriano. 2014 - 20th European Symposium on Quantitative Structure-Activity Relationship. 31 Août-4 Septembre 2014, St. Petersburg, Russia. Applications of Proteochemometrics (PCM) From Species Extrapolation to Cell Line Sensitivity.

I. Cortès Ciriano. ECCB'14 - 13th European Conference on Computational Biology, 7-10 Septembre 2014, Strasbourg. Applications of Proteochemometrics (PCM) From Species Extrapolation to Cell Line Sensitivity.

L. Chiodo. CECAM Workshop "Molecular and coarse-grained modelling of interactions at bio-nano-interface", 22-24 Septembre 2014, Dublin. Molecular dynamics simulations of a new model of human alpha7 nicotinic receptor.

I. Cortès Ciriano. 3rd International Conference on Medicinal Chemistry & Computer Aided Drug Designing, 8-10 Décembre 2014, San Francisco (USA). Applications of Proteochemometrics (PCM) From Species Extrapolation to Cell Line Sensitivity.

M Martinez. Biophysical Society 59th Annual Meeting. 7-11 Février 2015, Baltimore (USA). Allosteric communication within the cytoplasmic region of the histidine kinase CpxA, revealed by molecular dynamics simulations of the wild-type and M228V proteins.

séminaires invités (14)

"Etude de la dynamique interne de la parvalbumine par ROESY hors-résonance", Institut de Pharmacologie et de Biologie Structurale, Toulouse, 1996, invitée par Alain Milon.

"Méthodes d'analyse des spectres RMN en vue de la détermination de structure de protéines", Conférencier de la Société Française de Chimie, ", Université de Reims, 27 Janvier 200, invitée par Jean-Marc Nuzillard.

"FIRE: predicting the spatial proximity of protein residues from a 3D NOESY-HSQC", Institut für Biophysik und physikalische Biochemie, Regensburg Universität (Allemagne), Juillet 2000, invitée par Hans-Robert Kalbitzer.

"Molecular dynamics study of the tetraplex [dC2]4", Département de Physique, Université de Rome La Sapienza (Italie), 4 Mai 2001, invitée par Giovanni Ciccotti.

"Molecular dynamics study of the tetraplex [dC2]4", Chemistry Department, Université de Wesleyan, Middletown (USA), 12 Juillet 2001, invitée par David Beveridge.

"La modélisation moléculaire: une méthode pour comprendre les résultats de l'expérience", DEA de Biophysique, Université Paris VI, 28 Novembre 2001, invitée par Jean Delettré.

"Molecular modelling and NMR observations", Department of Molecular Biology, The Scripps Research Institute, 16 Janvier 2004, invitée par David Case.

"Stabilité du complexe S15-ARN: une étude par modélisation moléculaire", Ecole Nationale Supérieure de Chimie de Montpellier, 11 April 2005, invitée par Dorothée Berthomieu.

"Les simulations de dynamique moléculaire pour analyser les variations de déplacements chimique observées à haute pression hydrostatique", Centre de Recherches de Biochimie Macromoléculaire (Montpellier), 12 Avril 2005, invitée par Reinhard Lange.

"Utilisation de la géométrie et de la mécanique des protéines pour aider à la détermination de structure RMN", Institut de pharmacologie et de biologie structurale, Toulouse, 26 Juin 2006, invitée par Jerzy Czaplicki.

"La modélisation moléculaire et la biologie structurale", INRIA Sophia-Antipolis, 20 décembre 2006, invitée par Denis Talay.

"La transition conformationnelle de la proteine EF de Bacillus anthracis et son interaction avec la calmoduline", CEA Saclay, 7 mars 2007, invitée par Massimo Marchi.

“Analyzing and probing the interaction between adenyl cyclases and calmodulin”, ACAM Dublin (Irlande), 30 octobre 2009, invitée par Giovanni Ciccotti.

“Improving the sampling of rare events in molecular dynamics simulations in the perspective to inhibit pathogen virulence factors.” Institute of Chemistry, State University of Campinas (Brésil), 20 Juin 2013, invitée par Leandro Martínez.