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:zq-3t [version v2]

Publication date: Nov 07, 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 2022.138 (2022), doi: 10.24435/materialscloud:zq-3t.

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

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File name	Size	Description
Computations_MOF-guest.zip MD5md5:4b9e99d9222782a54d96a6894b001a23	13.1 MiB	Molecular docking and DFT computations for guests in MOFs

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Keywords

multiscale modelling DFT molecular docking metal-organic frameworks SNSF