Replication Data for Side-Chain and Ring-Size Effects on Water Channel Permeability

Replication data from a computational study investigating artificial water channels. The dataset likely contains results from all-atom molecular dynamics simulations used to calculate water permeability for ligand-appended pillar[n]arene channels with varying ring-sizes and side-chain lengths. The data was authored by Tyler J. Duncan and last updated on October 15, 2025.

Use Cases

• Training predictive models for water permeability based on channel structural parameters like ring-size and side-chain length.
• Analyzing the relationship between hydrophilic contacts and water-wire characteristics within synthetic channels.
• Benchmarking simulation results against experimental aquaporin transport rates (3.4–40.3 × 10^8 H2O/channel/s).
• Studying the compensatory effects of channel tilt and bend angles on terminal group partitioning in lipid bilayers.

Strengths

• Data is directly linked to a specific published study probing the influence of ring-size (m) and side-chain length (n) on permeability.
• Simulation results are benchmarked against biological aquaporin transport rates (3.4–40.3 × 10^8 H2O/channel/s).
• Last update timestamp is recent and precise (2025-10-15 03:30:57).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset description is technical but lacks specifics on file formats and sample data.

Provenance

Source

Texas Data Repository Harvested Dataverse

Collection Method

Generated via all-atom molecular dynamics simulations and the collective diffusion model.

Time Range

null

Freshness

Last updated 2025-10-15 03:30:57; freshness should be verified

Geography

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