Max Planck Computing and Data Facility

Recent papers from Max Planck Computing and Data Facility

1. Enhancing simulations of disordered protein ensembles with chemical shift restraints in coarse-grained modelsProceedings of the National Academy of Sciences · 2026
2. Force Fields and Simulation Engines: Lessons Learned from Porting Amber ff14SB and ff19SB to GROMACSJournal of Chemical Theory and Computation · 2026
3. The PairInteraction toolkit for modeling Rydberg physics in alkali and alkaline-earth-like atomsScientific Reports · 2026
4. Graph-based database structure and calculation framework for automated dynamic life cycle assessment of buildingsAutomation in Construction · 2026
5. Investigating the Electrochemical Double Layer with Quantum‐Chemical Simulations and Implicit Solvation ModelsChemistry - A European Journal · 2026
6. Spectral theory of dense hypergraph limitsDiscrete Mathematics · 2026
7. Impact of neutronics analyses on the lower port configuration of 2024 Volumetric Neutron SourceFusion Engineering and Design · 2026
8. Milky Way Atlas: A radial-velocity-resolved, three-dimensional map of H  i within 1.25 kpcMonthly Notices of the Royal Astronomical Society · 2026
9. Thermally induced stresses and NOx formation by hydrogen and natural gas combustion: Applying fluid-structure interaction on forced-draft burner componentsResults in Engineering · 2026
10. FROST-CLUSTERS – III. Metallicity-dependent intermediate mass black hole formation by runaway collisions in dense star clustersMonthly Notices of the Royal Astronomical Society · 2026
11. A frequency analysis of filterbank initialisation and noise augmentation for LEAFScientific Reports · 2026
12. Differential top quark cross section results from the ATLAS and CMS experimentsJournal of subatomic particles and cosmology. · 2026
13. Big data-based management decisions and start-up performanceSmall Business Economics · 2026
14. Solubility based mechanistic profiling of combinatorial drug therapyNature Communications · 2026
15. Clustering the protein universe of life using DIAMOND DeepClustNature Methods · 2026
16. Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein SystemsJournal of the American Chemical Society · 2026
17. Fast and scalable joint-LORAKS reconstruction and data-driven sampling optimisation of high-dimensional MRI datasets using a GPU-accelerated and learning-free differentiable framework: PyLORAKSAperture Neuro · 2026
18. Integrating High Performance In-Memory Data Streaming and In-Situ Visualization in Hybrid MPI+OpenMP PIC MC Simulations Towards ExascaleThe International Journal of High Performance Computing Applications · 2026
19. GAP vs. MACE: efficiency evaluation in a liquid electrolyte systemMachine Learning Science and Technology · 2026
20. Impact of Multimessenger Spectral Modeling on Blazar–Neutrino AssociationsThe Astrophysical Journal · 2025