Molecular Dynamics Simulation Data for Phytochemicals

Supporting information for a manuscript includes a list of phytochemicals and molecular dynamics simulation metrics. The ZIP file contains RMSD, RMSF, Rg, SASA, H-bond, and MM-GBSA data, along with all manuscript figures. The dataset is 33.4 MB and was uploaded by Eitu Dey to figshare under a CC-BY-4.0 license.

Use Cases

• Analyze phytochemical binding stability based on RMSD (Root Mean Square Deviation) data
• Evaluate protein flexibility during phytochemical interactions based on RMSF (Root Mean Square Fluctuation) data
• Calculate binding affinity and energy contributions based on MM-GBSA (Molecular Mechanics Generalized Born Surface Area) data
• Visualize simulation trajectories and results based on the figures included

Strengths

• Includes multiple key molecular dynamics metrics (RMSD, RMSF, Rg, SASA, H-bond, MM-GBSA)
• All supporting figures from the manuscript are included
• Available under a permissive CC-BY-4.0 license

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

figshare

Freshness

Last updated 2026-06-03 17:41:28; freshness should be verified