The raw data of drug and Molecular dynamics for Transcriptomic and experimental validation reveal potential crosstalk between Allergic Rhinitis and Obstructive Sleep Apnea

Two independent 20 nanosecond molecular dynamics replicates for EFR3A-cicloheximide and TCF12-cicloheximide complexes, performed in 2024 using GROMACS software. The dataset includes raw trajectories, analysis results, and processing scripts supporting a study on biomarker identification between allergic rhinitis and obstructive sleep apnea. It was authored by Wei Lin and last updated in April 2026.

Use Cases

• Analyze protein-ligand binding stability using RMSD and RMSF data from the trajectory files.
• Calculate hydrogen bond occupancy and key atomic distances to assess interaction strength in the provided complexes.
• Reproduce molecular dynamics plots and analyses using the included processing and plotting scripts.
• Validate simulation convergence by comparing initial and final PDB structures for each 20 ns replicate.

Strengths

• Includes two independent 20 ns simulation replicates for each protein-ligand complex.
• Provides multiple analysis outputs: RMSD, RMSF, hydrogen bond, and atomic distance results.
• Contains full raw trajectory files and topology/parameter files required for reproducibility.

Limitations

• The 95.0 MB size indicates a relatively small dataset, likely containing only the two specific protein-ligand systems.
• Temporal coverage is limited to the simulation period; no longitudinal clinical or patient data is included.
• Sample size is unknown, but the focus on two complexes suggests limited generalizability.

Provenance

Source

Wei Lin, via figshare.

Collection Method

Molecular dynamics simulations performed with GROMACS v2024.4, AMBER99SB-ILDN force field, and TIP3P water model.

Time Range

Simulation time: 20 nanoseconds per replicate.

Freshness

Simulations performed in 2024; dataset last updated April 2026.

Geography

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