Check this new important preprint (ChemRXiv) introducing the FeNNix-Bio1 foundation machine learning model: A Foundation Model for Accurate Atomistic Simulations in Drug Design. T. Plé, O. Adjoua, A. Benali, E. Posenitskiy,...
Check our new paper in the Journal of Physical Chemistry Letters: Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations. N. Ansari, F. Jing , A. Gagelin, F....
Check our new paper in the Journal of Chemical Information and Modeling: AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1. D. S. El Ahdab,...
Check our new paper in Nature Methods: The need to implement FAIR principles in biomolecular simulations Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C...
Check our new paper in Nature Communications: Histidine 73 methylation coordinates beta-actin plasticity in response to key environmental factors. A. Schahl, L. Lagardère, B. Walker, P. Ren, A. Jégoud, M....
Check our new paper in the Journal of Chemical Theory and Computation: Velocity Jumps for Molecular Dynamics . N. Gouraud, L. Lagardère, O. Adjoua, T. Plé, P. Monmarché, J-P. Piquemal,...
Check our new paper in Quantum Science and Technology, : Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure. M. Haidar, O. Adjoua, S. Baddredine, A. Peruzzo, J.-P. Piquemal, Quantum Sci. Technol., 2025, 10, 025031 (Open...
Check our new paper in Communications Biology : Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins. Z. Xu, A. Schahl, M.-D. Jolivet, A. Legrand, A. Grélard, M. Berbon, E. Morvan, L....
Check our new paper in Communications Chemistry : Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction. D. Traore, O. Adjoua, C. Feniou, I.-M. Lygatsika, Y. Maday, E. Posenitskiy,...
Check our new paper in Physical Review Research: Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery.. M. D’Arcangelo, L.-Paul. Henry, L. Henriet, D. Loco,...