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631 to 640 of 25,631 Results
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
training_inputs_and_labels_steadystate.zip
Aug 14, 2026 - Step 1: Single Heat Plume
ZIP Archive - 14.7 GB - MD5: 333f3845bf74f84401ee1bfb79d9355d
Data
raw_additional_data_PART1.zip
Aug 13, 2026 - Steps 1-3b: Raw Simulation Data
ZIP Archive - 28.1 GB - MD5: d1c3b6df3c4a535bb680b7583246be17
Data
Hidden raw data. Access by request only.
raw_additional_data_PART2.zip
Aug 13, 2026 - Steps 1-3b: Raw Simulation Data
ZIP Archive - 27.9 GB - MD5: 409992071b56d8ebe9dbdabc70a443ac
Data
Hidden raw data. Access by request only.
raw_additional_data_PART3.zip
Aug 13, 2026 - Steps 1-3b: Raw Simulation Data
ZIP Archive - 28.0 GB - MD5: 2b0652c567e8c2fd1e8c998a66ac5a23
Data
Hidden raw data. Access by request only.
raw_additional_data_PART4.zip
Aug 13, 2026 - Steps 1-3b: Raw Simulation Data
ZIP Archive - 16.1 GB - MD5: 7198f32947a9e69eb1a546a30783bd8d
Data
Hidden raw data. Access by request only.
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