Publications

Export 815 results:
Author Title Type [ Year(Desc)]
2022
Ebrahimi M, Hénin J.  2022.  Symmetry-Adapted Restraints for Binding Free Energy Calculations.. J Chem Theory Comput.
O'Donnell T, Robert CH, Cazals F.  2022.  Tripeptide loop closure: A detailed study of reconstructions based on Ramachandran distributions. Proteins: Structure, Function, and Bioinformatics. 90:858-868.
2023
Graille M, Sacquin-Mora S, Taly A.  2023.  Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology. J Chem Inf Model.
Dragelj J, Karafoulidi-Retsou C, Katz S, Lenz O, Zebger I, Caserta G, Sacquin-Mora S, Mroginski MAndrea.  2023.  Conformational and mechanical stability of the isolated large subunit of membrane-bound [NiFe]-hydrogenase from Cupriavidus necator. Frontiers in Microbiology. 13
B Fas A, Sacquin-Mora S, Papaleo E.  2023.  Editorial: In Celebration of Women in Science: Biological Modeling and Simulation. Front Mol Biosci. 10:1175325.
Marien J, Prevost C, Sacquin-Mora S.  2023.  It Takes Tau to Tango: Investigating the Fuzzy Interaction between the R2-Repeat Domain and Tubulin C-Terminal Tails. Biochemistry. 62:2492–2502.
Gagelin A, Largeau C, Masscheleyn S, Piel MS, Calderón-Mora D, Bouillaud F, Hénin J, Miroux B.  2023.  Molecular determinants of inhibition of UCP1-mediated respiratory uncoupling.. Nat Commun. 14(1):2594.
Bullerjahn JTómas, von Bülow S, Heidari M, Hénin J, Hummer G.  2023.  Unwrapping NPT Simulations to Calculate Diffusion Coefficients. Journal of Chemical Theory and Computation. 19:3406–3417.
2024
Madern D, Halgand F, Houée-Levin C, Dufour A-B, Coquille S, Ansanay-Alex S, Sacquin-Mora S, Brochier-Armanet C.  2024.  The characterization of ancient Methanococcales malate dehydrogenases reveals that strong thermal stability prevents unfolding under intense γ-irradiation. Mol. Biol. Evol.. 41
Marien J, Prévost C, Sacquin-Mora S.  2024.  NP-collabs: Investigating counterion-mediated bridges in the multiply phosphorylated tau-R2 repeat. J. Chem. Inf. Model.. 64:6570–6582.
Versini R., Sritharan S., B. Fas A, Tubiana T., Aimeur S.Z, Henri J., Erard M., Nüsse O., Andreani J., Baaden M. et al..  2024.  A Perspective on the Prospective Use of AI in Protein Structure Prediction. J Chem Inf Model. 64:26–41.
Aimeur S, Fas BAykac, Serfaty X, Santuz H, Sacquin-Mora S, Bizouarn T, Taly A, Baciou L.  2024.  Structural profiles of the full phagocyte NADPH oxidase unveiled by combining computational biology and experimental knowledge. J. Biol. Chem.. 300:107943.
2025
Marien J, Prévost C, Sacquin-Mora S.  2025.  Across (Conformational) Space and (Relaxation) Time: Using Coarse-Grain Simulations to Probe the Intra- and Interdomain Dynamics of the Tau Protein.. J Phys Chem B. 129(47):12146-12158.
Marien J, Prévost C, Sacquin-Mora S.  2025.  Impact of Multiple Phosphorylations on the Tau-R2/Tubulin Interface.. Biochemistry. 64(13):2916-2925.
Marien J, Puyo-Fourtine J, Prévost C, Sacquin-Mora S, Duboué-Dijon E.  2025.  Sticky Salts: Overbinding of Monovalent Cations to Phosphorylations in All-Atom Force Fields.. J Chem Inf Model.

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