Energy contributions: Mean energy Standard deviation Standard error Complex non-bonded VDW: -76.550390 3.354497 0.750088 Complex non-bonded ELE: -49.058070 7.613551 1.702442 Ligand non-bonded VDW: -43.399665 3.762162 0.841245 Ligand non-bonded ELE: -56.828235 6.755975 1.510682 ================================================================================ Final LIE results: Differences in interaction energies and SASA: Delta electrostatic energy (dE-ele): 7.770165 kcal/mol Delta van der Waals energy (dE-vdW): -33.150725 kcal/mol ________________________________________________________________________________ Estimated binding free energy: ATTENTION: Please note that the estimate of the binding free energy (dG-bind) provided below was calculated according to the equation dG-bind = alpha * dE-vdW + beta * dE-ele with fixed coefficients of alpha=0.16 and beta=0.5. We strongly recommend to thoroughly investigate whether using other coefficients could be beneficial in the specific case. Binding energy estimate (dG-bind): -1.419034 kcal/mol