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Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
3citations -
Transparent expansion of a WLCG compute site using HPC resources2026 Journal of Physics Conference Series conference-paper Computer Science Distributed and Parallel Computing Systems Open access
R F von Cube, M Fischer, M. Giffels, Alexander Jung, Thomas H. Kress, Andreas Nowack, +3 more
0citations -
DNI Forecast Tool for the Smart Operation of a Parabolic Trough Collector System With Concrete Thermal Energy Storage2024 SolarPACES Conference Proceedings conference-paper Computer Science Solar Radiation and Photovoltaics Open access
Johannes Christoph Sattler, Vikrama Atti, Spiros Alexopoulos, Cristiano Teixeira Boura, Ulf Herrmann, Siddharth Dutta, +1 more
1citations -
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
8citations -
Optimizing urban solar photovoltaic potential: A large group spatial decision-making approach for Tehran2025 Energy Sustainable Development/Energy for sustainable development article Computer Science Solar Radiation and Photovoltaics
Mohammad Karimi Firozjaei, Hossein Abdeyazdan, Abdulsalam Esmailzadeh, Amir Sedighi
11citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer2025 Physical review. B./Physical review. B article Computer Science Quantum Computing Algorithms and Architecture Open access
Tobias Binninger, Yin‐Ying Ting, Konstantin Köster, Nils Bruch, Payam Kaghazchi, Piotr M. Kowalski, +1 more
1citations -
Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer2025 University of Twente Research Information article Computer Science Quantum Computing Algorithms and Architecture Open access
Tobias Binninger, Konstantin Köster, Nils Bruch, Payam Kaghazchi, Piotr M. Kowalski, Michael Hermann Eikerling
1citations -
Quantum Technologies and Edge Devices in Electrical Grids: Opportunities, Challenges, and Future Directions2026 arXiv (Cornell University) preprint Computer Science Quantum Information and Cryptography Open access
Marjorie Hoegen, René Glebke, M. Sahnawaz Alam, Alessandro David, Juan Navarro Arenas, Nikolaus Wirtz, +8 more
0citations
25 results