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Accueil > Research > Research teams > Computational Molecular Systems Biology > Publications

Computational Molecular Systems Biology


J de Ruyck, G Brysbaert, R Blossey, MF Lensink
« Molecular docking as a popular tool in drug design, an in silico travel »
Adv Appl Bioinform Chem 9:1

S Buyukdagli, R Blossey
« Beyond Poisson-Boltzmann : fluctuations and fluid structure in a self-consistent theory »
J Phys Condens Matter 28:343001

E Lesne, EM Krammer, E Dupre, C Locht, MF Lensink, R Antoine, F Jacob-Dubuisson
« Balance between coiled-coil stability and dynamics regulates activity of BvgS sensor kinase in Bordetella »
MBio 7:e02089

D Alvarez Dorta, A Sivignon, T Chalopin, TI Dumych, G Roos, RO Bilyy, D Deniaud, EM Krammer, J de Ruyck, MF Lensink, J Bouckaert, N Barnich, SG Gouin,
« The antiadhesive strategy in Crohn’s disease : orally active mannosides to decolonize pathogenic Escherichia coli from the gut »
Chembiochem 17:936

MF Lensink, … (100 authors), SJ Wodak
« Prediction of homo- and hetero-protein complexes by protein docking and template-based modeling : a CASP-CAPRI experiment »
Proteins 84 Suppl 1:323
Note : As of Sep/Oct 2017, this highly cited paper received enough citations to place it in the top 1 % of the academic field of Biology & Biochemistry (Web of Science)

J de Ruyck, MF Lensink, J Bouckaert,
« Structures of C-mannosylated anti-adhesives bound to the type 1 fimbrial FimH adhesin »
IUCrJ 3:163

Q Hou, MF Lensink, J Heringa, KA Feenstra,
« CLUB-MARTINI : selecting favourable interactions amongst available candidates, a coarse-grained simulation approach to scoring docking decoys »
PLoS One 11:e0155251

E Chermak, R Do Donato, MF Lensink, A Petta, L Serra, V Scarano, L Cavallo, R Oliva
« Introducing a clustering step in a consensus approach for the scoring of protein-protein docking models »
PLoS One 11:e0166460

MF Lensink, S Velankar, SJ Wodak
« Modeling protein-protein and protein-peptide complexes : CAPRI 6th edition »
Proteins 85:359
Note : As of Sep/Oct 2017, this highly cited paper received enough citations to place it in the top 1 % of the academic field of Biology & Biochemistry (Web of Science)
Note : Cover image

G Copie, F Cleri, R Blossey, MF Lensink
« On the ability of molecular dynamics simulation and continuum electrostatics to treat interfacial water molecules in protein-protein complexes »
Sci Rep 6:38259

Y Vandecan, E Biondi, R Blossey
« Core-oscillator model of Caulobacter crescentus »
Phys Rev E 93:062413

S Buyukdagli, R Blossey
« Correlation-induced DNA adsorption on like-charged membranes »
Phys Rev E 94:042502

H Maaoui, R Jijie, GH Pan, D Drider, D Caly, J Bouckaert, N Dumitrascu, R Chtourou, S Szunerits, R Boukherroub
« A 980nm driven photothermal ablation of virulent and antibiotic resistant Gram-positive and Gram-negative bacteria strains using Prussian blue nanoparticles »
J Colloid Interface Sci 480:63

T Chalopin, D Alvarez Dorta, A Sivignon, M Caudan, TI Dumych, RO Bilyy, D Deniau, N Barnich, J Bouckaert, SG Gouin
« Second generation of thiazolylmannosides, FimH antagonists for E. coli-induced Crohn’s disease »
Org Biomol Chem 14:3913

S Szunerits, O Zagorodko, V Cogez, T Dumych, T Chalopin, D Alvarez Dorta, A Sivignon, N Barnich, A Harduin-Lepers, I Larroulet, A Yanguas Serrano, A Siriwardena, A Pesquera, A Zurutuza, SG Gouin, R Boukherroub, J Bouckaert
« Differentiation of Crohn’s disease-associated isolates from other pathogenic Escherichia coli by fimbrial adhesion under shear force »
Biology (Basel) 5:E14

T Hurtaux, G Sfihi-Loualia, Y Brissonet, J Bouckaert, JM Ballet, B Sendid, F Delplace, E Fabre, SG Gouin, Y Guerardel
« Evaluation of monovalent and multivalent iminosugars to modulate Candida albicans beta-1,2-mannosyltransferase activities »
Carbohydr Res 429:123

G Sfihi-Loualia, T Hurtaux, E Fabre, C Fradin, A Mee, M Pourcelot, E Maes, J Bouckaert, JM Mallet, D Poulain, F Delplace, Y Guerardel
« Candida albicans beta-1,2-mannosyltransferase Bmt3 prompts the elongation of the cell-wall phosphopeptidomannan »
Glycobiology 26:203

I Aldib, M Gelbcke, J Soubhye, M Prevost, PG Furtmuller, C Obinger, B Elfving, IC Alard, G Roos, C Delporte, G Berger, D Dufour, K Zouaoui Boudjeltia, J Neve, F Dufrasne, P Van Antwerpen
« Novel bis-arylalkylamines as myeloperoxidase inhibitors : design, synthesis, and structure-activity relationship study »
Eur J Med Chem 123:746

X Yan, A Sivignon, N Barnich, SG Gouin, J Bouckaert, E Fleury, J Bernard
« A library of heptyl mannose-functionalized copolymers with distinct compositions, microstructures and neighboring non-sugar motifs as potent antiadhesives of type 1 piliated E. coli »
Polymer Chemistry 7:2674

V Turcheniu, K Turcheniuk, J Bouckaert, A Barras, T Dumych, R Bilyy, V Zaitsev, A Siriwardena, Q Wang, R Boukherroub, S Szunerits
« Affinity of glycan-modified nanodiamonds towards lectins and uropathegenic Escherichia coli »
ChemNanoMat 2:307

R Jijie, T Dumych, C Li, J Bouckaert, K Turcheniuk, CH Hage, L Heliot, B Cudennec, N Dumitascu, R Boukherroub, S Szunerits
« Particle-based photodynamic therapy based on indocyanine green modified plasmonic nanostructures for inactivation of Crohn’s disease-associated Escherichia coli »
J Mater Chem B 4:2598

K Turcheniuk, T Dumych, R Bilyy, V Turcheniuk, J Bouckaert, V Vovk, V Chopyak, V Zaitzev, P Mariot, N Prevarskaya, R Boukherroub, S Szunerits
« Plasmonic photothermal cancer therapy with gold nanorods/reduced graphene oxide core/shell nanocomposites »
RSC Advances 6:1600