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,...
Check our new paper in Chemical Science: Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanism. M. Blazhynska, L. Lagardère, C. Liu, O. Adjoua, P. Ren, J.-P. Piquemal, Chemical Science, 2024,...
Check our new paper in the Journal of Chemical Physics FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials T. Plé, O. Adjoua, L. Lagardère, J.-P. Piquemal,...