Laboratoire de Biochimie Théorique

Recent papers from Laboratoire de Biochimie Théorique

1. Can SMILES be fragmented into a concatenable ordered sequence of retrosynthetically interesting string block?2026
2. Simulations of an Extended Tau/Tubulins Interface Reveal a Complex Disorder–Disorder Interplay Mediated by the C-Terminal TailsThe Journal of Physical Chemistry B · 2026
3. Deep-learning predictions of biomolecular structures : persistent limitations and new horizons extended by explicit ion addition2026
4. Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformationsCommunications Chemistry · 2026
5. Simulations of an extended Tau/tubulins interface reveal a complex disorder-disorder interplay mediated by the C-terminal tails2026
6. A Comparative Investigation of the Mannose Binding Interface in DC-SIGN and MRC1 Carbohydrate Recognition Domains with All-Atom Molecular Dynamics Simulations.2026
7. Steric Control of Cooperative Anion Transport Mediated by β- and δ-Hexachlorocyclohexane Multivalent CarriersJACS Au · 2026
8. MAVISp : A modular structure‐based framework for protein variant effectsProtein Science · 2026
9. Molecular Signatures of Pressure-Induced Phase Transitions in a Lipid BilayerThe Journal of Physical Chemistry B · 2026
10. Protein dynamics under crowdingSHILAP Revista de lepidopterología · 2026
11. Mechanical response of the RecA nucleoprotein filament to increasing D-loop length2026
12. N-Terminal mutations in SARS-CoV-2 NSP1 alter the structure and dynamics of its C-terminal disordered region, impacting mRNA translation in ribosomes: insights from molecular dynamics simulationsPhysical Chemistry Chemical Physics · 2026
13. A comparative investigation of the mannose binding interface in DC-SIGN and MRC1 carbohydrate recognition domains with all-atom molecular dynamics simulations2026
14. Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation MethodsJournal of Chemical Theory and Computation · 2026
15. Sticky Salts: Overbinding of Monovalent Cations to Phosphorylations in All-Atom Force FieldsJournal of Chemical Information and Modeling · 2025
16. Cytoplasmic fluidity and the cold life: proteome stability is decoupled from viability in psychrophilesNature Communications · 2025
17. Across (Conformational) Space and (Relaxation) Time: Using Coarse-Grain Simulations to Probe the Intra- and Interdomain Dynamics of the Tau ProteinThe Journal of Physical Chemistry B · 2025
18. Across (Conformational) Space and (Relaxation) Time: Using Coarse-Grain Simulations to Probe the Intra- and Interdomain Dynamics of the Tau ProteinThe Journal of Physical Chemistry B · 2025
19. Characterization of an Open-Channel Structure and Lateral Conduction Pathway in the Cation-Selective Pentameric Ligand-Gated Ion Channel, ELIC2025
20. Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitorsCommunications Biology · 2025