22 papers
Probing Extended Recognition Sites in Zn-Metalloproteins via Quantum Chemistry and Polarizable Molecular Dynamics
Nohad Gresh, Jean-Philip Piquemal
Zn-metalloproteins play vital roles in numerous metabolic processes, making them high-value targets for structure-based drug design. To advance these efforts, it is useful to unrav…
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
Nicolaï Gouraud, Côme Cattin, Thomas Plé +3
Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC)…
Quantum Circuits for the Metropolis-Hastings Algorithm
Baptiste Claudon, Pablo Rodenas-Ruiz, Jean-Philip Piquemal +1
Szegedy's quantization of a reversible Markov chain provides a quantum walk whose spectral gap is quadratically larger than that of the classical walk. Quantum computers are theref…
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Narjes Ansari, Félix Aviat, Jérôme Hénin +2
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and…
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery
Narjes Ansari, César Feniou, Nicolaï Gouraud +13
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio mo…
High Performance Quantum Emulation for Chemistry Applications with Hyperion
Olivier Adjoua, Siwar Badreddine, César Feniou +4
The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. W…