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Design Thinking for Human Centric Research Data Systems Engineering., , , and . PEARC, page 21:1-21:7. ACM, (2024)Support for HTCondor high-Throughput Computing Workflows in the REANA Reusable Analysis Platform., , , , , , , , , and . eScience, page 630-631. IEEE, (2019)Accelerating Economic Innovation and Impact Discovery Through HPC., , , and . PEARC, page 55:1-55:3. ACM, (2017)Characterizing Performance Improvement of GPUs., and . PEARC, page 4:1-4:5. ACM, (2019)MDSIMAID: Automatic parameter optimization in fast electrostatic algorithms., , , and . J. Comput. Chem., 26 (10): 1021-1031 (2005)Impact of multicores on large-scale molecular dynamics simulations., , , , and . IPDPS, page 1-7. IEEE, (2008)Improved Sampling for Biological Molecules Using Shadow Hybrid Monte Carlo., and . International Conference on Computational Science, volume 3037 of Lecture Notes in Computer Science, page 268-275. Springer, (2004)ProtoMol, an object-oriented framework for prototyping novel algorithms for molecular dynamics., , , , , , , , and . ACM Trans. Math. Softw., 30 (3): 237-265 (2004)Parallel multigrid summation for the N-body problem., , and . J. Parallel Distributed Comput., 65 (8): 949-962 (2005)Experimental Evaluation of Molecular Dynamics Simulations on Multi-core Systems., , , and . HiPC, volume 5374 of Lecture Notes in Computer Science, page 131-141. Springer, (2008)