Les Publications

Yasaman Karami, Emmanuelle Bignon. Cysteine hyperoxidation rewires communication pathways in the nucleosome and destabilizes the dyad. Computational and Structural Biotechnology Journal, 2024, 23, pp.1387-1396. ⟨10.1016/j.csbj.2024.03.025⟩. ⟨hal-04567034⟩
Laura Vautrin, Alexandrine Lambert, Faouzi Mahdhaoui, Riad El Abed, Taoufik Boubaker, et al.. Structural and Electronic Properties of Novel Azothiophene Dyes: A Multilevel Study Incorporating Explicit Solvation Effects. Molecules, 2024, 29 (17), pp.4053. ⟨10.3390/molecules29174053⟩. ⟨hal-04681004⟩
Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, et al.. The need to implement FAIR principles in biomolecular simulations. 2024. ⟨hal-04663318⟩
Samyak Pratyush Prasad, Maria Maffei, Patrice A Camati, Cyril Elouard, Alexia Auffèves. Closing Optical Bloch Equations in waveguide QED: Dynamics, Energetics. 2024. ⟨hal-04576420⟩
Javier Quílez-Bermejo, Ayoub Daouli, Sergio García Dalí, Yingdan Cui, Andrea Zitolo, et al.. Electron Transfer from Encapsulated Fe 3 C to the Outermost Ndoped Carbon Layer for Superior ORR. Advanced Functional Materials, In press, ⟨10.1002/adfm.202403810⟩. ⟨hal-04573050⟩
Natalia Szulc, Marlena Gąsior-Głogowska, Paweł Żyłka, Monika Szefczyk, Jakub Wojciechowski, et al.. Structural effects of charge destabilization and amino acid substitutions in amyloid fragments of CsgA. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2024, 313, pp.124094. ⟨10.1016/j.saa.2024.124094⟩. ⟨hal-04541972⟩
Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani. Calculation of electron-impact and photoionization cross sections of methane using analytical Gaussian integrals. Physical Review A, 2024, 109 (5), pp.052810. ⟨10.1103/PhysRevA.109.052810⟩. ⟨hal-04573842⟩
Mohamed Houssein Mohamed, Luc Belloni, Daniel Borgis, Francesca Ingrosso, Antoine Carof. Molecular integral equations theory in the near critical region of CO2. 2024. ⟨hal-04549803⟩
Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof, et al.. Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization. 2024, pp.3135. ⟨10.1038/s41467-024-47500-4⟩. ⟨hal-04549798⟩
Thérèse Malliavin. Exploring the conformational space of proteins by enumeration in the frame of the Distance Geometry Problem. Special Semester on Rigidity and Flexibility Workshop « Rigidity in Action », Johann Radon Institute for Computational and Applied Mathematics (RICAM), Apr 2024, Linz, Austria. ⟨hal-04545962⟩