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A multiple time step scheme for multiresolved models of Macromolecules., , and . Journal of Computational Chemistry, 35 (16): 1199-1207 (2014)Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering, , , , , , , , , and 4 other author(s). Journal of Chemical & Engineering Data, 65 (3): 1313--1329 (December 2019)IBIsCO: A molecular dynamics simulation package for coarse-grained simulation., , , , and . Journal of Computational Chemistry, 32 (7): 1475-1487 (2011)Semantic interoperability and characterization of data provenance in computational molecular engineering, , , , , , , , , and 4 other author(s). Journal of Chemical & Engineering Data, 65 (3): 1313-1329 (2020)Ontology-based semantic interoperability on the Virtual Materials Marketplace, , , , , , , , , and 15 other author(s). Proceedings of the ISWC 2020 Demos and Industry Tracks: From Novel Ideas to Industrial Practice, page 134-137. Aachen, CEUR-WS, (2020)Why different water models predict different structures under 2D confinement., , and . Journal of Computational Chemistry, 39 (25): 2051-2059 (2018)