Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
H. Kraus, and N. Hansen. Software, (2022)Related to: Kraus, H. & Hansen, N. (2022): An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica. Adsorption. doi: 10.1007/s10450-022-00356-w.
DOI: 10.18419/darus-2154
Abstract
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.
Related to: Kraus, H. & Hansen, N. (2022): An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica. Adsorption. doi: 10.1007/s10450-022-00356-w
%0 Generic
%1 kraus2022supplementary
%A Kraus, Hamzeh
%A Hansen, Niels
%D 2022
%K darus ubs_10004 ubs_20005 ubs_30058 ubs_40084 unibibliografie
%R 10.18419/darus-2154
%T Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
%X 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.
@misc{kraus2022supplementary,
abstract = {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.},
added-at = {2022-03-10T09:57:45.000+0100},
affiliation = {Kraus, Hamzeh/University of Stuttgart, Hansen, Niels/University of Stuttgart},
author = {Kraus, Hamzeh and Hansen, Niels},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/208f3330782346a42729256722f3ba680/unibiblio},
doi = {10.18419/darus-2154},
howpublished = {Software},
interhash = {bd1100a90114c4da489cfebbce5dde8a},
intrahash = {08f3330782346a42729256722f3ba680},
keywords = {darus ubs_10004 ubs_20005 ubs_30058 ubs_40084 unibibliografie},
note = {Related to: Kraus, H. & Hansen, N. (2022): An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica. Adsorption. doi: 10.1007/s10450-022-00356-w},
orcid-numbers = {Kraus, Hamzeh/0000-0001-9643-4839, Hansen, Niels/0000-0003-4366-6120},
timestamp = {2024-02-08T17:23:40.000+0100},
title = {Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'},
year = 2022
}
