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

Michelle Ernst1,2*, Tomasz Poręba3*, Lars Gnägi4*, Ganna Gryn'ova1,2*

1 Heidelberg Institute for Theoretical Studies (HITS gGmbH), DE-69118 Heidelberg, Germany

2 Interdisciplinary Center for Scientific Computing, Heidelberg University, DE-69120 Heidelberg, Germany

3 European Synchrotron Radiation Facility, FR-38000 Grenoble, France

4 Institute of Organic Chemistry, RWTH Aachen University, DE-52074 Aachen, Germany

* Corresponding authors emails: michelle.ernst@h-its.org, tomasz.poreba@esrf.fr, lars.gnaegi@rwth-aachen.de, ganna.grynova@h-its.org
DOI10.24435/materialscloud:px-81 [version v1]

Publication date: May 10, 2022

How to cite this record

Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova, Locating guest molecules inside metal-organic framework pores with a multiscale computational approach, Materials Cloud Archive 2022.62 (2022), doi: 10.24435/materialscloud:px-81.


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
12.6 MiB Computations (docking and DFT)


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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Publication where the data is discussed)
publication under review


multiscale modelling DFT molecular docking metal-organic frameworks SNSF

Version history:

2022.62 (version v1) [This version] May 10, 2022 DOI10.24435/materialscloud:px-81