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

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{
  "metadata": {
    "title": "Locating guest molecules inside metal-organic framework pores with a multiscale computational approach", 
    "references": [
      {
        "comment": "Publication where the data is discussed", 
        "citation": "M. Ernst, T. Poreba, L. Gn\u00e4gi, G. Gryn'ova, J. Phys. Chem. C 127, 523-531 (2023)", 
        "doi": "10.1021/acs.jpcc.2c05561", 
        "url": "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.2c05561", 
        "type": "Journal reference"
      }
    ], 
    "_files": [
      {
        "description": "Molecular docking and DFT computations for guests in MOFs", 
        "key": "Computations_MOF-guest.zip", 
        "checksum": "md5:4b9e99d9222782a54d96a6894b001a23", 
        "size": 13787618
      }
    ], 
    "keywords": [
      "multiscale modelling", 
      "DFT", 
      "molecular docking", 
      "metal-organic frameworks", 
      "SNSF"
    ], 
    "status": "published", 
    "mcid": "2022.138", 
    "publication_date": "Nov 07, 2022, 19:06:03", 
    "license": "Creative Commons Attribution Non Commercial Share Alike 4.0 International", 
    "license_addendum": null, 
    "is_last": true, 
    "version": 2, 
    "doi": "10.24435/materialscloud:zq-3t", 
    "conceptrecid": "1339", 
    "edited_by": 750, 
    "_oai": {
      "id": "oai:materialscloud.org:1527"
    }, 
    "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.", 
    "owner": 750, 
    "contributors": [
      {
        "email": "michelle.ernst@h-its.org", 
        "givennames": "Michelle", 
        "familyname": "Ernst", 
        "affiliations": [
          "Heidelberg Institute for Theoretical Studies (HITS gGmbH), DE-69118 Heidelberg, Germany", 
          "Interdisciplinary Center for Scientific Computing, Heidelberg University, DE-69120 Heidelberg, Germany"
        ]
      }, 
      {
        "email": "tomasz.poreba@esrf.fr", 
        "givennames": "Tomasz", 
        "familyname": "Por\u0119ba", 
        "affiliations": [
          "European Synchrotron Radiation Facility, FR-38000 Grenoble, France"
        ]
      }, 
      {
        "email": "lars.gnaegi@rwth-aachen.de", 
        "givennames": "Lars", 
        "familyname": "Gn\u00e4gi", 
        "affiliations": [
          "Institute of Organic Chemistry, RWTH Aachen University, DE-52074 Aachen, Germany"
        ]
      }, 
      {
        "email": "ganna.grynova@h-its.org", 
        "givennames": "Ganna", 
        "familyname": "Gryn'ova", 
        "affiliations": [
          "Heidelberg Institute for Theoretical Studies (HITS gGmbH), DE-69118 Heidelberg, Germany", 
          "Interdisciplinary Center for Scientific Computing, Heidelberg University, DE-69120 Heidelberg, Germany"
        ]
      }
    ], 
    "id": "1527"
  }, 
  "revision": 3, 
  "created": "2022-11-07T17:12:31.913102+00:00", 
  "updated": "2023-02-01T10:33:38.785646+00:00", 
  "id": "1527"
}