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611 to 620 of 25,451 Results
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
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
python_scripts_flexe_spheregrinder_qcs.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 - 13.3 KB - MD5: b8af9e4b992d0285111cbc357cc75256
Implementation of FlexE and SphereGrinder; Modified getQCS.py script to enable running multiple instances of QCS in parallel
score_values_and_jupyter_notebooks.tar-1.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 - 9.9 MB - MD5: 5fbd6b71a8b16f2b0247afa92b34722d
Score values of final snapshots for simulation setups C36m, C36mPs3P, C36mPs4P, and A19sb as json files. Assessed scores are RMSD, TM-score, GDT, lDDT, SphereGrinder, CAD, QCS, FlexE, and MolProbity; GDT scores for snapshots over the trajectory (10ns apart) for simulation setups C36m, C36mPs3P, C36mPs4P, and A19sb. Jupyter notebooks for all relevan...
general.zip
Aug 14, 2026 - Step 1: Single Heat Plume
ZIP Archive - 1.2 MB - MD5: 21a280212052c1dfd7c6fd1a5b697a08
test_labels_hidden.zip
Aug 14, 2026 - Step 1: Single Heat Plume
ZIP Archive - 377.4 MB - MD5: f07150ac613c2e263aa0883be1a4d9c1
Data
Hidden prepared labels of test files. Access by request only.
training_inputs_and_labels_interimvelocities.zip
Aug 14, 2026 - Step 1: Single Heat Plume
ZIP Archive - 19.5 GB - MD5: 14b8891aaa540b550a24b733ffed291f
Data
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