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Publications de l’équipe Conception de protéines in silico


Téletchéa S, Santuz H, Léonard S, Etchebest C. Repository of Enriched Structures of Proteins Involved in the Red Blood Cell Environment (RESPIRE). PLoS ONE . 2019, 14(2) : e0211043. doi:10.1371/journal.pone.0211043.


Cadet F, Fontaine N, Li G, Sanchis J, Ng Fuk Chong M, Pandjaitan R, Vetrivel I, Offmann B, Reetz MT. A machine learning approach for reliable prediction of amino acid interactions and its application in the directed evolution of enantioselective enzymes. Sci Rep. . 2018, 8(1):16757. doi:10.1038/s41598-018-35033-y.


Sanejouand Y.H. A singular mutation in the hemagglutinin of the 1918 pandemic virus. Archives of Biochemistry and Biophysics . 2017, 625, 13. DOI : 10.1016/j.abb.2017.05.013

Atmanene, C. ; Ronin, C. ; Gautier, F.-M. ; Djedaïni-Pilard, F. ; Télétchéa, S., Ciesielski, F. ; Vivat, V. ; Grandjean, C. Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3. Biochem Biophys Res Commun . 2017, 489, 281-286.

Mahajan, S., Sanejouand, Y.-H. Jumping between protein conformers using normal modes. JCC 2017, 38(18):1622–1630. https://doi.org/10.1002/jcc.24803

David, B., Irague, R., Jouanneau, D., Daligault, F., Czjzek, M., Sanejouand, Y.-H., & Tellier, C. Internal Water Dynamics Control the Transglycosylation/Hydrolysis Balance in the Agarase (AgaD) of Zobellia galactanivorans. ACS Catalysis 2017, 7:3357–3367. https://doi.org/10.1021/acscatal.7b00348

Labbé P, Faure E, Lecointe S, Le Scouarnec S, Kyndt F, Marrec M, Le Tourneau T, offmann b, Duplaà C, Zaffran S, et al. The alternatively spliced LRRFIP1 Isoform-1 is a key regulator of the Wnt/β-catenin transcription pathway. Biochim. Biophys. Acta. 2017, (Available online 18 March 2017) http://dx.doi.org.gate1.inist.fr/10...

Shahsavarian MA, Chaaya N, Costa N, Boquet D, Atkinson A, Offmann B, Kaveri SV, Lacroix-Desmazes S, Friboulet A, Avalle B, Padiolleau-Lefèvre S. Multitarget selection of catalytic antibodies with β-lactamase activity using phage display. FEBS J. 2017, 284(4):634-653. doi : 10.1111/febs.14012. PubMed PMID : 28075071. (IF 4.237)


Liu G, Ma H, Xie H, Xuan N, Guo X, Fan Z, Rajashekar B, Arnaud P, Offmann B, Picimbon JF. Biotype Characterization, Developmental Profiling, Insecticide Response and Binding Property of Bemisia tabaci Chemosensory Proteins : Role of CSP in Insect Defense. PLoS One. 2016, 11(5):e0154706. doi:10.1371/journal.pone.0154706. PubMed PMID : 27167733 ; PubMed Central PMCID:PMC4864240. (IF 3.54)

Verhaeghe T, De Winter K, Berland M, De Vreese R, D’hooghe M, Offmann B, Desmet T. Converting bulk sugars into prebiotics : semirational design of a transglucosylase with controlled selectivity. CHEMICAL COMMUNICATIONS. 2016, 52(18):3687‑3689 (IF 6.567)


Fontaine N, Grondin-Perez B, Cadet F, Offmann B. Modeling of a Cell-Free Synthetic System for Biohydrogen Production. J Comput Sci Syst Biol. 2015, 8:132‑9 (IF 1.62)

Craveur P, Joseph AP, Esque J, Narwani TJ, Noël F, Shinada N, Goguet M, Leonard S, Poulain P, Bertrand O, Faure G, Rebehmed J, Ghozlane A, Swapna LS, Bhaskara RM, Barnoud J, Téletchéa S, Jallu V, Cerny J, Schneider B, Etchebest C, Srinivasan N, Gelly JC, de Brevern AG. Protein flexibility in the light of structural alphabets. Front Mol Biosci. 2015, 2(20)

Mahajan S, Sanejouand Y-H. On the relationship between low-frequency normal modes and the large-scale conformational changes of proteins. Arch Biochem Biophys. 2015, 567C:59‑65 (IF 3.37)

Teze D, Daligault F, Ferriere V, Sanejouand Y-H, Tellier C. Semi-rational approach for converting a GH36 alpha-glycosidase into an alpha-transglycosidase. Glycobiology, 2015, 25:420-427 (IF 3.537)

André-Miral C, Koné FM, Solleux C, Grandjean C, Dion M, Tran V, Tellier C. De novo design of a trans-β-N-acetylglucosaminidase activity from a GH1 β-glycosidase by mechanism engineering. Glycobiology. 2015, 25:394-402 (IF 3.537)

Mahajan S, De Brevern AG, Sanejouand Y-H, Srinivasan N, Offmann B. Use of a structural alphabet to find compatible folds for amino acid sequences. Protein Sci. 2015, 24:145‑53 (IF 2.735)

Le-Bail P, Lorentz C, Pencreac’h G, Soultani-Vigneron S, Pontoire B, Giraldo L, Villeneuve P, Hendrickx J, Tran V. Trapping by amylose of the aliphatic chain grafted onto chlorogenic acid : Importance of the graft position. Carbohydr Polym. 2015, 117:910‑6 (IF 4.074)


Teze D, Hendrickx J, Czjzek M, Ropartz D, Sanejouand Y-H, Tran V, Tellier C, Dion M. Semi-rational approach for converting a GH1 β-glycosidase into a β-transglycosidase. Protein Eng Des Sel. 2014, 27:13‑9 (IF 2.588)

Manoharan M, Fuchs PFJ, Sowdhamini R, Offmann B. Insights on pH-dependent conformational changes of mosquito odorant binding proteins by molecular dynamics simulations. J Biomol Struct Dyn. 2014, 32:1742‑51 (IF 2.983)

Mahajan S, de Brevern AG, Offmann B, Srinivasan N. Correlation between local structural dynamics of proteins inferred from NMR ensembles and evolutionary dynamics of homologues of known structure. J Biomol Struct Dyn. 2014, 32:751‑8 (IF 2.983)

Berland M, Offmann B, André I, Remaud-Siméon M, Charton P. A web-based tool for rational screening of mutants libraries using ProSAR. Protein Eng Des Sel. 2014, 27:375‑81 (IF 2.588)


Teze D, Hendrickx J, Dion M, Tellier C, Woods VL, Tran V, Sanejouand Y-H Conserved water molecules in family 1 glycosidases : a DXMS and molecular dynamics study. Biochemistry. 2013, 52:5900‑10 (IF 3.377)

Manoharan M, Ng Fuk Chong M, Vaïtinadapoulé A, Frumence E, Sowdhamini R, Offmann B. Comparative genomics of odorant binding proteins in Anopheles gambiae, Aedes aegypti, and Culex quinquefasciatus. Genome Biol Evol. 2013, 5:163‑80 (IF 4.759)

Mahajan S, Agarwal G, Iftekhar M, Offmann B, de Brevern AG, Srinivasan N. DoSA : Database of Structural Alignments. Database Oxford. 2013, bat048 (IF 4.457)

Manoharan M, Kannan S, Offmann B, Sowdhamini R, Association of putative members to family of mosquito odorant binding proteins : Scoring scheme using Fuzzy Functional Templates and Cys residue positions. Bioinform Biol Insights. 2013, 7:231-51

Tézé D, Dion M, Daligault F, Tran V, André-Miral C, Tellier C. Alkoxyamino glycoside acceptors for the regioselective synthesis of oligosaccharides using glycosynthases and transglycosidases. Bioorg. Med. Chem Lett. 2013, 23:448-451 (IF 2.338)


Chaput L, Sanejouand Y-H, Balloumi A, Tran V, Graber M. Contribution of both catalytic constant and Michaelis constant to CALB enantioselectivity : Use of FEP calculations for prediction studies. J Mol Catal B-Enzym. 2012, 76:29‑36 (IF 2.823)

Chaput L, Marton Z, Pineau P, Domon L, Tran V, Graber M. Enhancing the enantioselectivity of CALB by substrate imprinting : A combined experimental and molecular dynamics simulation model study. J Mol Catal B-Enzym. 2012, 84:55-61 (IF 2.823)

Paes G, Cortes J, Simeon T, O’Donohue MJ, Tran V. Thumb-loops up for catalysis : a structure/function investigation of a functional loop movement in a GH11 xylanase. Comput Struct Biotechnol J. 2012, 1:1-10 (IF 3.446)


Piazza F, Sanejouand Y-H. Breather-mediated energy transfer in proteins. Discret Contin Dyn S. 2011, 4:1247‑66 (IF 1.195)


Marton Z, Leonard-Nevers V, P.O. Syren PO, Bauer C, Lamarre S, Hult K, Tran V, Graber M. Mutations in the stereospecificity pocket and at the entrance of the active site of Candida antartica lipase B  enhancing enzyme enantioselectivity. J Mol Catal B-Enzym. 2010, 65:11-17 (IF 2.823)

Nommé J, Renodon-Cornière A, Asanomi Y,K. Sakagushi K, Stasiak AZ, Stasiak A, Norden B, Tran V, Takahashi M. Design of Potent Inhibitors of Human RAD51 Recombinase Based on BRC Motifs of BRCA2 Protein  : Modeling and Experimental Validation of a Chimera Peptide. J Med Chem. 2010, 53:5782-5791 (IF 5.614)

Tabrett C, Harrison C.F, Schmidt B, Bellingham S.A, Hardy T, Sanejouand Y-H, Hill A.F, Hogg P.J. Changing the solvent accessibility of the prion protein disulfide bond markedly influences its trafficking and effect on cell function. Biochem. J., 2010, 428:169-182 (IF 4.654)

Tran V, Hoffmann L, Rabiller C, Tellier C, Dion M. Rational design of a GH1 beta-glycosidase to prevent self-condensation during the transglycosylation reaction. Protein Eng Des Sel. 2010, 23:43‑9 (IF 2.588)