<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Ernst, Michelle</dc:creator> <dc:creator>Poręba, Tomasz</dc:creator> <dc:creator>Gnägi, Lars</dc:creator> <dc:creator>Gryn'ova, Ganna</dc:creator> <dc:date>2022-05-10</dc:date> <dc: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.</dc:description> <dc:identifier>https://staging-archive.materialscloud.org/record/2022.62</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:px-81</dc:identifier> <dc:identifier>mcid:2022.62</dc:identifier> <dc:identifier>oai:materialscloud.org:1340</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution Non Commercial Share Alike 4.0 International https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode</dc:rights> <dc:subject>multiscale modelling</dc:subject> <dc:subject>DFT</dc:subject> <dc:subject>molecular docking</dc:subject> <dc:subject>metal-organic frameworks</dc:subject> <dc:subject>SNSF</dc:subject> <dc:title>Locating guest molecules inside metal-organic framework pores with a multiscale computational approach</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>