Molecular dynamic simulation result

Molecular dynamics simulation data from a study investigating immune escape-related hub genes in sepsis-induced lung injury. The dataset, published by Li Pei Wu on figshare, includes results from docking and dynamics simulations performed with PyMOL, AutoDockTools, and GROMACS 2022.2 to evaluate interactions between IRF1/TNFAIP3 proteins and the potential therapeutic compound corosolic acid.

Use Cases

• Validate protein-ligand interaction stability based on molecular dynamics simulation results.
• Benchmark docking predictions for IRF1/TNFAIP3 and corosolic acid based on the provided simulation data.
• Analyze potential therapeutic mechanisms for sepsis-induced lung injury based on the described computational findings.

Strengths

• Dataset size is 650.8 MB, indicating substantial simulation output.
• Results are derived from a study using three machine learning techniques (SVM-RFE, LASSO, random forest) and in vivo validation.
• Data is openly licensed under CC-BY-4.0.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The description focuses on the research narrative; specific data file structures are not detailed.

Provenance

Source

figshare

Collection Method

Generated via molecular docking and dynamics simulations using PyMOL 3.1, AutoDockTools-1.5.6, and GROMACS 2022.2.

Time Range

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Freshness

Last updated 2026-04-15 02:15:25.

Geography

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