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Uni-GBSA — Vecura

Uni-GBSA

Uni-GBSA is an automatic workflow to perform MM/GB(PB)SA calculations for virtual screening. It calculates binding free energies for protein-ligand and protein-protein complexes, supporting energy minimization, MD simulation, and trajectory-based analysis modes.

Job Name

Receptor PDB*

Ligand File*

Simulation Mode

GBSA Modes*

Per-Residue Decomposition

Break down ΔG into individual residue contributions

Protein Forcefield

Ligand Forcefield

Internal Dielectric (indi)

External Dielectric (exdi)

Box Type

Salt Concentration

mol/L

Configure input settings on the left, then click "Run"