PyMACS dashboard

PyMACS comparative MD dashboard

Interactive molecular-dynamics summaries generated from existing PyMACS analysis outputs. Select a family or species below to inspect apo-vs-ligand dynamics, ligand behavior, contact fingerprints, and exported data tables.

Families: 3Output: HTML + CSVAssets: bundled locally
GitHub: PyMACSPublished ArticleContact Authors
OverviewHow to readTablesCSV exports
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Available dashboards

Families / species

ALL species comparison
Aggregate view
3 species • 9 runs • 6 ligand-bound
Open ALL dashboard
Family / species
HUMAN
3 runs • 2 ligand-bound • apo=HUMAN_APO
Open dashboard
Family / species
MOUSE
3 runs • 2 ligand-bound • apo=MOUSE_APO
Open dashboard
Family / species
RAT
3 runs • 2 ligand-bound • apo=RAT_APO
Open dashboard
Reading guide

Dashboard contents

Protein dynamics

RMSD, radius of gyration, and RMSF summarize global motion, compactness, and residue-level flexibility.

Ligand behavior

Ligand RMSD, 2D/3D ligand cards, contact heatmaps, and interaction-type panels summarize pose stability and pocket engagement.

Exported tables

CSV tables provide the numeric values behind the figures, including apo-relative deltas, contact matrices, and ligand comparisons.

Bundle summary

FamilyRunsLigandRunsApoReferenceMeanProteinRMSD_AMeanRg_ADashboard
ALL_SPECIES96Per-species apo where available3.215720.3466cross_species_ALL.html
HUMAN32HUMAN_APO3.120319.9842family_HUMAN.html
MOUSE32MOUSE_APO3.070120.3784family_MOUSE.html
RAT32RAT_APO3.456720.6772family_RAT.html