Force Field Effects on Aquaporin-7 Dynamics from Molecular Dynamics Simulations

Marta S. P. Batista published a systematic benchmark of the AMBER 14SB and CHARMM 36 m force fields using human aquaporin-7 as a model system. The dataset, last updated in March 2026, contains results from molecular dynamics simulations comparing structural integrity, dynamic profiles, and lipid organization. It provides guidance for designing accurate simulations of transmembrane protein channels.

Use Cases

• Benchmarking force field performance based on conformational sampling and pore hydration profiles.
• Assessing membrane patch size effects on simulation efficiency and accuracy for equilibrium studies.
• Analyzing lipid organization and packing differences resulting from force field selection.
• Studying aquaporin monomer function and cooperativity under simulated conditions.

Strengths

• Systematic benchmark comparing two major force fields (AMBER 14SB and CHARMM 36 m).
• Analysis includes multiple bilayer sizes to test membrane representation effects.
• Dataset size is 34.7 MB, indicating a focused and potentially manageable download.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Results from molecular dynamics simulations.

Freshness

Last updated 2026-03-18 21:03:48; freshness should be verified.