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621 to 630 of 25,631 Results
training_inputs_and_labels_interimvelocities.zip
Aug 18, 2026 - Step 2: Two Interacting Heat Plumes
ZIP Archive - 21.7 GB - MD5: fbdbf287e887ac59456c32fce7f729fe
Data
training_inputs_and_labels_steadystate.zip
Aug 18, 2026 - Step 2: Two Interacting Heat Plumes
ZIP Archive - 19.8 GB - MD5: 289c43916497bec5f39409f0ba95d356
Data
general.zip
Aug 18, 2026 - Step 3: Scaled-up Domain and Interactions of Heat Plumes
ZIP Archive - 33.6 MB - MD5: b9ad8d84436212c0feac1f0c981aa76d
Data
test_labels_hidden.zip
Aug 18, 2026 - Step 3: Scaled-up Domain and Interactions of Heat Plumes
ZIP Archive - 279.8 MB - MD5: 1ee7e1b75824749ee00e52d3250665c4
Data
Hidden prepared labels of test files. Access by request only.
training_inputs_and_labels_interimvelocities.zip
Aug 18, 2026 - Step 3: Scaled-up Domain and Interactions of Heat Plumes
ZIP Archive - 6.8 GB - MD5: 97454cd15efa3da94a9841bcef1c1465
Data
training_inputs_and_labels_steadystate.zip
Aug 18, 2026 - Step 3: Scaled-up Domain and Interactions of Heat Plumes
ZIP Archive - 5.3 GB - MD5: 3c32d364b49033b6b791998eaeaded39
Data
training_inputs_and_labels_timeseries.zip
Aug 18, 2026 - Step 3: Scaled-up Domain and Interactions of Heat Plumes
ZIP Archive - 19.2 GB - MD5: 35a4517ccd3d554d7b7bd23c2cb9a650
Data
Supplementary Material for "Which Metrics Best Capture Protein Structural Change in Molecular Dynamics Simulations? Evaluating Score Combinations and Force Field Effects"
Aug 17, 2026 - PN 3-11
Pluhackova, Kristyna; Pfaendner, Christian; Unger, Benjamin; Paul, Thilo, 2026, "Supplementary Material for "Which Metrics Best Capture Protein Structural Change in Molecular Dynamics Simulations? Evaluating Score Combinations and Force Field Effects"", https://doi.org/10.18419/DARUS-5853, DaRUS, V1
Simulation parameter files, protein pdb files for crystal structures and final simulation snapshots, Python scripts for FlexE and SphereGrinder, and Jupyter Notebooks to recreate our analyses and publication figures of the paper "Which Metrics Best Capture Protein Structural Change in Molecular Dynamics Simulations? Evaluating Score Combinations an...
final_snapshots_and_starting_structures.tar.gz
Aug 17, 2026 - Supplementary Material for "Which Metrics Best Capture Protein Structural Change in Molecular Dynamics Simulations? Evaluating Score Combinations and Force Field Effects"
Gzip Archive - 18.6 MB - MD5: e8d2876bab653f231679c71d43433d47
Final snapshots and starting structures (PDB) for all conducted simulations. All structures are preprocessed, for example, to have the same atom numbering.
force_fields_and_mdp_files.tar.gz
Aug 17, 2026 - Supplementary Material for "Which Metrics Best Capture Protein Structural Change in Molecular Dynamics Simulations? Evaluating Score Combinations and Force Field Effects"
Gzip Archive - 1.2 MB - MD5: ab47a35e970fecdbccc559c08ab21454
amber19sb.ff - suitable also for GROMACS versions older than 2025, through explicit definition of different Calpha XC0, XC1 etc atom types; charmm36-jul22.ff; mdp_files - consecutively numbered for all 4 simulations setups: A19sb, C36m, C36mPs3p, C36mPs4p
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