Publication date: May 10, 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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File name | Size | Description |
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Computations_MOF-guest.zip
MD5md5:db5fb87f67a1e98ac3324af987c8a89c
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12.6 MiB | Computations (docking and DFT) |
2022.62 (version v1) [This version] | May 10, 2022 | DOI10.24435/materialscloud:px-81 |