92 citations · 665 across the 45 of their papers we have counts for
54 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…
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…
Logarithmic-depth quantum state preparation of polynomials
Baptiste Claudon, Alexis Lucas, Jean-Philip Piquemal +2
Quantum state preparation is a central primitive in many quantum algorithms, yet it is generally resource intensive, with efficient constructions known only for structured families…
Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer
Baptiste Claudon, Sergi Ramos-Calderer, Jean-Philip Piquemal
Quantum algorithms present a quadratically improved complexity over classical ones for certain sampling tasks. For instance, the Quantum Amplitude Estimation (QAE) algorithm promis…
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)…