LIE Calculator

Calculate Linear Interaction Energy (ΔG_bind) for ligand binding affinity estimation in drug discovery.

Formula: ΔG_bind = α × ΔV_elec + β × ΔV_vdw + γ (in kcal/mol)

Δ⟨V_ele⟩ (kcal/mol, bound - free): Δ⟨V_vdw⟩ (kcal/mol, bound - free): α (electrostatic scaling, default: 0.5): β (vdW scaling, default: 0.18): γ (constant, default: 0):

Notes: Enter values from MD simulations. Positive ΔV indicates weaker binding (less negative ΔG). For best results, use averaged values over 5-50 ns simulations.