Publications of Klaus Reuter

Tsai, Y.-X.; Chang, N.-E.; Reuter, K.; Chang, H.-T.; Yang, T.-J.; von Bülow, S.; Sehrawat, V.; Zerrouki, N.; Tuffery, M.; Gecht, M. et al.; Grothaus, I. L.; Ciacchi, L. C.; Wang, Y.-S.; Hsu, M.-F.; Khoo, K.-H.; Hummer, G.; Hsu, S.-T. D.; Hanus, C.; Sikora, M.: Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries. Cell 187 (5), pp. 1296 - 1311 (2024)

Siggel, M.; Kehl, S.; Reuter, K.; Köfinger, J.; Hummer, G.: TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranes. The Journal of Chemical Physics 157 (17), 174801 (2022)

Buchfink, B.; Reuter, K.; Drost, H.-G.: Sensitive protein alignments at tree-of-life scale using DIAMOND. Nature methods 18, pp. 366 - 368 (2021)

Victor, A.; Kormann, K.; Rampp, M.; Reuter, K.: Evaluation of performance portability frameworks for the implementation of a particle-in-cell code. Concurrency and Computing: Practice and Experience, e5640 (2019)

Köfinger, J.; Stelzl, L. S.; Reuter, K.; Allande, C.; Reichel, K.; Hummer*, G.: Efficient Ensemble Refinement by Reweighting. Journal of Chemical Theory and Computation 15 (5), pp. 3390 - 3409 (2019)

Kormann, K.; Reuter, K.; Rampp, M.: A massively parallel semi-Lagrangian solver for the six-dimensional Vlasov–Poisson equation. The International Journal of High Performance Computing Applications 33 (5), pp. 924 - 947 (2019)

Reuter, K.; Köfinger, J.: CADISHI: Fast parallel calculation of particle-pair distance histograms on CPUs and GPUs. Computer Physics Communications (2018)

Marek, A.; Rampp, M.; Reuter, K.; Laure, E.: Beyond the Fourth Paradigm — the Rise of AI. In: 2023 IEEE 19th International Conference on e-Science (e-Science). 2023 IEEE 19th International Conference on e-Science (e-Science), Limassol, Cyprus, October 09, 2023 - October 13, 2023. IEEE, New York City, US (2023)

Reuter, K.; Compostella, M.; Rampp, M.: The future is now: Scientific visualization services for the Max Planck Society. CECAM Workshop on Emerging Technologies in Scientific Data Visualisation, Pisa, Italy (2018)

Reuter, K.; Stanisic, L.: Performance monitoring of HPC systems at the MPCDF. 35. DV-Treffen der Max-Planck-Institute, Berlin, Germany (2018)

Reuter, K.; Stanisic, L.: MPCDF HPC Performance Monitoring System: Enabling Insight via Job-Specific Analysis. (submitted)