Check our new paper published in Nature Communications: Quantum Speedup for Nonreversible Markov Chains. B. Claudon, J.-P. Piquemal, P. Monmarché, Nature Communications, 2025, 16, 10732 (Open Access) DOI: 10.1038/s41467-025-65761-5 Blog: Check our...
Check our new paper published in Communications Biology: Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors. N. Ansari, C. Liu, F. Hédin, J....
Check our new paper published in Scientific Reports: Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer C. Feniou, M. Hassan, B. Claudon, A. Courtat, O....
Check this new paper published in Bioinformatics: VTX: Real-time high-performance molecular structure and dynamics visualization software. M. Maria, S. Guionnière, N. Dacquay, C. Plateau–Holleville, V. Guillaume, V. Larroque, J. Lardé,...
Check this second preprint related to the FeNNix-Bio1 foundation machine learning model: Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals ....
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....