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.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
Computations_MOF-guest.zip
MD5md5:4b9e99d9222782a54d96a6894b001a23
|
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 |