Recherche - Archive ouverte HAL Accéder directement au contenu

Filtrer vos résultats

103 résultats

An atomistic statistically effective energy function for computational protein Design

Christopher Topham , Sophie Barbe , Isabelle André
Journal of Chemical Theory and Computation, 2016, 12 (8), pp.4146-4168. ⟨10.1021/acs.jctc.6b00090⟩
Article dans une revue hal-01886411v1

Mechanism of HIV-1 integrase inhibition by styrylquinoline derivatives in vitro.

Eric Deprez , Sophie Barbe , Macieij Kolaski , Hervé Leh , Fatima Zouhiri , et al.
Molecular Pharmacology, 2004, 65 (1), pp.85-98. ⟨10.1124/mol.65.1.85⟩
Article dans une revue hal-00247990v1

Scalable Coupling of Deep Learning with Logical Reasoning

Marianne Defresne , Sophie Barbe , Thomas Schiex
2023
Pré-publication, Document de travail hal-04223116v1

Scalable Coupling of Deep Learning with Logical Reasoning

Marianne Defresne , Thomas Schiex , Sophie Barbe
PFIA'23, Jul 2023, Strasbourg, France
Communication dans un congrès hal-04223509v1

A single amino acid directs Candida rugosa lipases enantioselectivity towards 2-halogeno substituted aryl acetic acid esters

Rungtiwa Piamtongkam , Sophie Duquesne , Sophie Barbe , Isabelle André , Chulalaksananukule Warawut , et al.
Congrès annuel de la SFBBM, Oct 2011, Ax Les Thermes, France
Poster de conférence hal-04218218v1

Computational design of enzymes for cell-free biocatalysis

Delphine Dessaux , Sam Mallinson , Yannick Bomble , Sophie Barbe
GGMM 2021, Sep 2021, Villeneuve d’Ascq, France
Poster de conférence hal-04223599v1

AI-powered protein design

Sophie Barbe
Active Enzyme Molecule (AEM) 2022 Conference, Sep 2022, Toyama, Japan
Communication dans un congrès hal-04223572v1

Seven amino acid types suffice to reconstruct the core fold of RNA polymerase

Sota Yagi , Aditya Padhi , Jelena Vucinic , Sophie Barbe , Thomas Schiex , et al.
2023
Pré-publication, Document de travail hal-04223306v1

Computational Protein Design

Sophie Barbe
GGMM 2021, Sep 2021, Villeneuve d’Ascq, France
Communication dans un congrès hal-04223590v1
Image document

Study and engineering of bacterial microcompartment hexameric shell proteins for the design of a platform for synthetic biology.

Lucie Barthe , Luis Garcia-Alles , Delphine Dessaux , Jeremy Esque , Sophie Barbe
Symposium on Synthetic and Systems Biology (BioSynSys2023), Jul 2023, Toulouse, France
Poster de conférence hal-04223514v1
Image document

Structural Investigation of the Thermostability and Product Specificity of Amylosucrase from the Bacterium Deinococcus geothermalis

Frédéric Guerin , Sophie Barbe , Sandra Serin , Gabrielle Veronese , David Guieysse , et al.
Journal of Biological Chemistry, 2012, 287 (9), pp.6642 - 6654. ⟨10.1074/jbc.M111.322917⟩
Article dans une revue hal-01268407v1

Extending the Chemical Space of CAZymes

Régis Fauré , Virginie Ramillon-Delvolve , Nuria Ramos , Robert Quast , Mikael Bols , et al.
19th European Carbohydrate Symposium, 2017, NA, France. 2017
Poster de conférence hal-01606977v1

Computational protein design as a cost function network optimization problem

Thomas Schiex , David Allouche , Simon de Givry , George Katsirelos , Sophie Barbe , et al.
Séminaire MOGISA du LAAS/CNRS, Centre National de la Recherche Scientifique (CNRS). FRA., Jun 2013, Toulouse, France
Communication dans un congrès hal-01268632v1

Guaranteed Discrete Energy Optimization on Large Protein Design Problems

David Simoncini , David Allouche , Simon de Givry , Céline Delmas , Sophie Barbe , et al.
Journal of Chemical Theory and Computation, 2015, 11 (12), pp.5980 - 5989. ⟨10.1021/acs.jctc.5b00594⟩
Article dans une revue hal-02637306v1
Image document

An engineered PET depolymerase to break down and recycle plastic bottles

V. Tournier , C. Topham , A. Gilles , B. David , C. Folgoas , et al.
Nature, 2020, 580 (7802), pp.216-219. ⟨10.1038/s41586-020-2149-4⟩
Article dans une revue hal-02545880v1

Enantioselectivity of Candida rugosa Lipases (Lip1, Lip3, and Lip4) Towards 2-Bromo Phenylacetic Acid Octyl Esters Controlled by a Single Amino Acid

Rungtiwa Piamtongkam , Sophie S. Duquesne , Florence Bordes , Sophie Barbe , Isabelle André , et al.
Biotechnology and Bioengineering, 2011, 108 (8), pp.1749 - 1756. ⟨10.1002/bit.23124⟩
Article dans une revue istex hal-02652026v1
Image document

Scalable Coupling of Deep Learning with Logical Reasoning

Marianne Defresne , Sophie Barbe , Thomas Schiex
Proceedings/Recueil des communications hal-04222770v1

Computational Design of miniprotein binders

Younes Bouchiba , Manon Ruffini , Juan Cortés , Thomas Schiex , Sophie Barbe
GGMM 2021, Sep 2021, Villeneuve d’Ascq, France
Communication dans un congrès hal-04223596v1

Computational enzyme design of cofactor specificity for cell-free biocatalysis

Delphine Dessaux , Sam Mallinson , Yannick Bomble , Sophie Barbe
GGMM 2023, May 2023, Toulouse, France
Poster de conférence hal-04223565v1
Image document

Enzyme Active Site Loop Revealed as Gatekeeper for Cofactor Flip by Targeted Molecular Dynamics Simulations and FRET-kinetics

Sophie Rahuel-Clermont , R Bchini , Sophie Barbe , S Boutserin , I. Andre , et al.
Molecular Biophysics: ABC of the puzzle of Life ARBRE-MOBIEU Plenary Meeting., Mar 2019, Zagreb, Croatia
Poster de conférence hal-02075703v1

Insights into lid movements of Burkholderia cepacia lipase inferred from molecular dynamics simulations

Sophie Barbe , Vincent Lafaquière , David Guieysse , Pierre Monsan , Magali Remaud Simeon , et al.
Proteins - Structure, Function and Bioinformatics, 2009, 77 (3), pp.509-523. ⟨10.1002/prot.22462⟩
Article dans une revue hal-02660544v1
Image document

Three ParA Dimers Cooperatively Assemble on Type Ia Partition Promoters

François Boudsocq , Maya Salhi , Sophie Barbe , Jean-Yves Bouet
Genes, 2021, 12 (9), ⟨10.3390/genes12091345⟩
Article dans une revue hal-03358090v1

Deterministic search methods for computational protein design

Seydou Traore , David Allouche , Isabelle André , Thomas Schiex , Sophie Barbe
Computational Protein Design, Chapter 4, Editions Springer, 2017, Methods in Molecular Biology, 978-1-4939-6635-6. ⟨10.1007/978-1-4939-6637-0_4⟩
Chapitre d'ouvrage hal-01605191v1
Image document

Positive multistate protein design

Jelena Vucinic , David Simoncini , Manon Ruffini , Sophie Barbe , Thomas Schiex
Article dans une revue hal-02625007v1

A Structure-Controlled Investigation of Lipase Enantioselectivity by a Path-Planning Approach

David Guieysse , Juan Cortés , Sophie Puech-Guenot , Sophie Barbe , Vincent Lafaquière , et al.
ChemBioChem, 2008, 9 (8), pp.1308-1317. ⟨10.1002/cbic.200700548⟩
Article dans une revue istex hal-01986375v1
Image document

Control of Lipase Enantioselectivity by Engineering the Substrate Binding Site and Access Channel

Vincent Lafaquière , Sophie Barbe , Sophie Puech-Guenot , David Guieysse , Juan Cortés , et al.
ChemBioChem, 2009, 10 (17), pp.2760-2771. ⟨10.1002/cbic.200900439⟩
Article dans une revue hal-01986285v1
Image document

Learning to Reason: Predict-then-Optimize vs Predict-and-Optimize

Marianne Defresne , Thomas Schiex , Sophie Barbe
AAAI 2023 Bridge on Constraint Programming and Machine Learning, Feb 2023, Washington, United States
Communication dans un congrès hal-04222883v1
Image document

Scalable Coupling of Deep Learning with Logical Reasoning

Marianne Defresne , Sophie Barbe , Thomas Schiex
Thirty-Second International Joint Conference on Artificial Intelligence (IJCAI-23), Aug 2023, Macao, China. pp.3615-3623, ⟨10.24963/ijcai.2023/402⟩
Communication dans un congrès hal-04223210v1
Image document

Computational design of the cofactor specificity of GAPN enzyme for cell-free biocatalysis

Delphine Dessaux , Sam Mallinson , Yannick Bomble , Sophie Barbe
29ième colloque du Club Biocatalyse en Synthèse Organique, CBSO, Jun 2022, En ligne, France
Communication dans un congrès hal-04223580v1

A Comparative Study to Decipher the Structural and Dynamics Determinants Underlying the Activity and Thermal Stability of GH-11 Xylanases

Jelena Vucinic , Gleb Novikov , Cédric Montanier , Claire Dumon , Thomas Schiex , et al.
International Journal of Molecular Sciences, 2021, 22 (11), ⟨10.3390/ijms22115961⟩
Article dans une revue hal-03244138v1