Visualization of Properties in the Fragment Molecular Orbital Method Using Facio.

For evaluating binding in biochemical systems, the fragment molecular orbital method is used to calculate interaction and binding energies at various levels of theory. The graphical user interface program Facio is used to prepare input files and visualize fragment properties, supporting rational design of new molecular agents. The protein-ligand binding in the complex of HIV protease 6X mutant with an AB-2 ligand (PDB: 2HC0) is studied with various analyses.