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

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 750, 
    "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.", 
    "keywords": [
      "multiscale modelling", 
      "DFT", 
      "molecular docking", 
      "metal-organic frameworks", 
      "SNSF"
    ], 
    "is_last": true, 
    "title": "Locating guest molecules inside metal-organic framework pores with a multiscale computational approach", 
    "status": "published", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:px-81", 
    "conceptrecid": "1339", 
    "_files": [
      {
        "checksum": "md5:db5fb87f67a1e98ac3324af987c8a89c", 
        "description": "Computations (docking and DFT)", 
        "key": "Computations_MOF-guest.zip", 
        "size": 13222660
      }
    ], 
    "references": [
      {
        "citation": "publication under review", 
        "comment": "Publication where the data is discussed", 
        "type": "Journal reference"
      }
    ], 
    "contributors": [
      {
        "givennames": "Michelle", 
        "affiliations": [
          "Heidelberg Institute for Theoretical Studies (HITS gGmbH), DE-69118 Heidelberg, Germany", 
          "Interdisciplinary Center for Scientific Computing, Heidelberg University, DE-69120 Heidelberg, Germany"
        ], 
        "familyname": "Ernst", 
        "email": "michelle.ernst@h-its.org"
      }, 
      {
        "givennames": "Tomasz", 
        "affiliations": [
          "European Synchrotron Radiation Facility, FR-38000 Grenoble, France"
        ], 
        "familyname": "Por\u0119ba", 
        "email": "tomasz.poreba@esrf.fr"
      }, 
      {
        "givennames": "Lars", 
        "affiliations": [
          "Institute of Organic Chemistry, RWTH Aachen University, DE-52074 Aachen, Germany"
        ], 
        "familyname": "Gn\u00e4gi", 
        "email": "lars.gnaegi@rwth-aachen.de"
      }, 
      {
        "givennames": "Ganna", 
        "affiliations": [
          "Heidelberg Institute for Theoretical Studies (HITS gGmbH), DE-69118 Heidelberg, Germany", 
          "Interdisciplinary Center for Scientific Computing, Heidelberg University, DE-69120 Heidelberg, Germany"
        ], 
        "familyname": "Gryn'ova", 
        "email": "ganna.grynova@h-its.org"
      }
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:1340"
    }, 
    "publication_date": "May 10, 2022, 12:12:10", 
    "mcid": "2022.62", 
    "version": 1, 
    "id": "1340", 
    "license": "Creative Commons Attribution Non Commercial Share Alike 4.0 International"
  }, 
  "revision": 4, 
  "created": "2022-05-09T16:54:48.207374+00:00", 
  "id": "1340", 
  "updated": "2022-05-10T10:12:10.244298+00:00"
}