Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

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.

Identifier
Source https://archive.materialscloud.org/record/2022.138
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1527
Provenance
Creator Ernst, Michelle; Poręba, Tomasz; Gnägi, Lars; Gryn'ova, Ganna
Publisher Materials Cloud
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution Non Commercial Share Alike 4.0 International https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering