Application of molecular docking simulation to screening of metal-organic frameworks

Assessment of the affinity of a material to specific gas/ligand molecules and the corresponding binding mech-anisms can facilitate screening of materials, reduce experimental costs and prompt material discovery and development. This task has been successfully performed using conventional molecular docking simulation (CMDS) for biomolecules. But the relevance of CMDS to material discovery has not been systematically assessed. Our comprehensive study using Molegro Virtual Docker (MVD) shows that CMDS does not give accurate binding energy and selectivity trends for gas adsorption onto metal-organic frameworks (MOFs). Also, it cannot precisely predict drug loading and release trends. However, CMDS can already describe well the binding mechanisms and the preference of MOFs towards a specific gas. Accordingly, we discuss the roots of the shortcomings of CMDS and suggest some modifications to develop a specialized docking software for non-biological materials.