Michelle Ernst^1,2*, Tomasz Poręba^3*, Lars Gnägi^4*, Ganna Gryn'ova^1,2*

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.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
Computations_MOF-guest.zip MD5md5:db5fb87f67a1e98ac3324af987c8a89c	12.6 MiB	Computations (docking and DFT)

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution Non Commercial Share Alike 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

multiscale modelling DFT molecular docking metal-organic frameworks SNSF