materialscloud:2022.138
Published November 7, 2022 | Version v2
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Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

Creators

  • 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

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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.

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References

Journal reference (Publication where the data is discussed)
M. Ernst, T. Poreba, L. Gnägi, G. Gryn'ova, J. Phys. Chem. C 127, 523-531 (2023), doi: 10.1021/acs.jpcc.2c05561

Journal reference (Publication where the data is discussed)
M. Ernst, T. Poreba, L. Gnägi, G. Gryn'ova, J. Phys. Chem. C 127, 523-531 (2023)