Publication date: Nov 07, 2022
Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in combination with DFT-level geometry optimizations, to locate guest molecules inside the pores of metal-organic frameworks. Additional information on the adsorption strength in the studied host-guest systems emerges from the computed interaction energies. This record contains inputs and outputs of the molecular docking and the DFT computations.
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|13.1 MiB||Molecular docking and DFT computations for guests in MOFs|
|2022.138 (version v2) [This version]||Nov 07, 2022||DOI10.24435/materialscloud:zq-3t|
|2022.62 (version v1)||May 10, 2022||DOI10.24435/materialscloud:px-81|