Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

DOI

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provided structure files are of an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis. Additionally, short movies can be viewed for the different systems.

Identifier
DOI https://doi.org/10.18419/darus-2154
Related Identifier IsCitedBy https://doi.org/10.1007/s10450-022-00356-w
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-2154
Provenance
Creator Kraus, Hamzeh ORCID logo; Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Kraus, Hamzeh; Hansen, Niels
Publication Year 2022
Funding Reference DFG 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kraus, Hamzeh (University of Stuttgart); Hansen, Niels (University of Stuttgart)
Representation
Resource Type Dataset
Format application/octet-stream; text/plain; text/x-fixed-field; text/x-sh; application/vnd.shana.informed.formtemplate; video/mp4; application/x-ipynb+json; application/x-tgif
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Version 1.0
Discipline Chemistry; Natural Sciences