- We use biophysical experimental techniques such as crystallography and cryo-EM to visualize at the atomic level the structure of molecules essential to life, such as DNA polymerases involved in DNA Repair and Cancer and ion channels involved in electric nerve signalling (cell-cell communications).
- We complement them with molecular and normal modes dynamics, so as to go beyond the essentially static pictures given by these methods.
- We also try to better understand the electrostatics of macromolecules and their interaction with the solvent and ligands, in order to be able to predict their binding properties.
- The massive sequence data of related homologues is analyzed by by methods derived from statistical thermodynamics
- Our main goal is to design structure-inspired drugs (pharmacology) and re-design active site(s) to make them accept other substrates (synthetic biology).
- More details can be found at http://dynstr.pasteur.fr or (internally) http:/lorentz.dynstr.pasteur.fr
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2024Crystal structures of monomeric BsmI restriction endonuclease reveal a coordinated action of its two distinct active sites to sequentially cleave the two DNA strands, Communications Biology.
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2024Discovering cryptic pocket opening and binding of a stimulant derivative in a vestibular site of the 5-HT3A receptor, 2024.
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2024Template-Independent Enzymatic RNA Synthesis, 2024.
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2024MinActionPath2: path generation between different conformations of large macromolecular assemblies by action minimization, Nucleic Acids Research, 2024, pp.gkae421. ⟨10.1093/nar/gkae421⟩.
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2024Vestibular Modulation by Stimulant Derivatives in a Pentameric Ligand-Gated Ion Channel, 2024.
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2023Molecular basis for proofreading by the unique exonuclease domain of Family-D DNA polymerases., Nat Commun 2023 Dec; 14(1): 8306.
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2023Analyzing the Geometry and Dynamics of Viral Structures: A Review of Computational Approaches Based on Alpha Shape Theory, Normal Mode Analysis, and Poisson–Boltzmann Theories, Viruses 2023, 15, 1366.
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2023DNA-binding mechanism and evolution of replication protein A., Nat Commun 2023 Apr; 14(1): 2326.
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2023Reclassification of family A DNA polymerases reveals novel functional subfamilies and distinctive structural features, Nucleic Acids Research 2023 May 22;51(9):4488-4507.
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2023Computing the Gromov-Wasserstein Distance between Two Surface Meshes Using Optimal Transport, Algorithms 2023, 16, 131.
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