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Expanding the boundaries of ligand–target modeling by exascale calculations2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access
Viacheslav Bolnykh, Giulia Rossetti, Ursula Röthlisberger, Paolo Carloni
19citations -
t8code - modular adaptive mesh refinement in the exascale era2025 The Journal of Open Source Software article Computer Science Parallel Computing and Optimization Techniques Open access
Johannes Holke, Johannes Markert, David Knapp, Sandro Elsweijer, Niklas Böing, Ioannis Lilikakis, +18 more
4citations -
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
2022 roadmap on neuromorphic computing and engineering2022 Neuromorphic Computing and Engineering article Engineering Advanced Memory and Neural Computing Open access
Dennis Valbjørn Christensen, Regina Dittmann, B. Linares-Barranco, Abu Sebastian, Manuel Le Gallo, Andrea Redaelli, +51 more
0citations -
EXCELLERATP2 D3.2 First Updated Report on Exa-Enabling Methodologies2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Parallel Computing and Optimization Techniques Open access
Ansgar Niemöller, Matthias H. Meinke, Joeffrey Legaux, Mohamed Ibrahim Ghenai, Michael Wagner, Tufan Arslan, +12 more
0citations -
EXCELLERATP2 D3.2 First Updated Report on Exa-Enabling Methodologies2026 Zenodo (CERN European Organization for Nuclear Research) article Engineering Computational Fluid Dynamics and Aerodynamics Open access
Ansgar Niemöller, Matthias H. Meinke, Joeffrey Legaux, Mohamed Ibrahim Ghenai, Michael Wagner, Tufan Arslan, +12 more
0citations -
MiMiC: A high-performance framework for multiscale molecular dynamics simulations2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco‐Busturia, Bharath Raghavan, +10 more
12citations -
Scalable construction of spiking neural networks using up to thousands of GPUs2026 Neuromorphic Computing and Engineering article Computer Science Parallel Computing and Optimization Techniques Open access
Bruno Golosio, Gianmarco Tiddia, José Villamar, L. Pontisso, Luca Sergi, Francesco Simula, +7 more
0citations -
Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets2022 Frontiers in Materials article Physics and Astronomy Advanced Chemical Physics Studies Open access
Matthias Redies, Gregor Michalicek, Juba Bouaziz, Christian Terboven, Matthias Müller, Stefan Blügel, +1 more
7citations -
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, +4 more
4citations
16 results