Protein–Ligand Docking, Dynamics and MM/GBSA Review

A docked pose is reviewed through explicit-solvent dynamics, trajectory diagnostics, contact networks and approximate MM/GBSA energy. The graphical abstract aligns representative poses, key contacts and cross-condition comparisons so interaction patterns can be reviewed quickly. The combined results establish pose priorities and actionable interaction leads. The result-focused presentation supports efficient review of the main evidence and research priorities.