Analysis v2.0

Comprehensive protein–ligand analysis

One run produces global protein stability, ligand stability, interaction occupancy, thermodynamics, conformational analysis, MM/GBSA, MM/PBSA, interaction entropy and per-residue decomposition.

All analyses enabled

Start comprehensive analysis

Complete suiteProtein · ligand · interactions · SASA · thermodynamics · PCA · clustering · DCCM · contact map · MM/GBSA · MM/PBSA
Review analyses and settings
Protein stability
Ligand and interactions
Conformational analysis
Binding free energy
Scientific note: MM/GBSA and MM/PBSA are end-state estimates. A short 0.1 ns pipeline test can verify that the calculation runs, but it is not adequate for converged binding-energy or occupancy interpretation.

Analysis history

ProjectStatusStepProgressVersion
Pilot_2_mdcompletedcompleted100.0%2.0.7Open
Pilot_1_mdcompletedcompleted100.0%2.0.1Open
Pilot_1_mdcompletedcompleted100.0%1.0Open
Pilot_1_Ligandcompletedcompleted100.0%1.0Open