Institute of Thermodynamics and Thermal Process Engineering

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

7,691 to 7,700 of 8,106 Results

grid.itp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' application/vnd.shana.informed.formtemplate - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671 Topology file of all used grid molecules of the pore system in .itp format.
huq_350_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 1.0 GB - MD5: 82910b4c8dcbbf5c34ee5734582059ee MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Huq linker with 30 p-nitrophenol molecules in water. Hereby one video second corresponds to 7.5 ns.
min_biased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.0 KB - MD5: 5a1fd4cfca51def1f7aa6c3d6f99af51 Simulation parameter file of the energy-minimization step of the biased free energy simulation in .mdp format.
min_pore.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 988 B - MD5: a1368b8478281f24c6626e425164d46d Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format.
min_unbiased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 848 B - MD5: 55145d59b6e51dc9fabcbfdf0f76a5e4 Simulation parameter file of the energy-minimization step of the unbiased free energy simulation in .mdp format.
nitrophenol.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 779 B - MD5: 47c5b6d5d53c9a8a87e2dab9c41ea9fa Cartesian coordinates of a single p-nitrophenol molecule in .gro format.
nitrophenol.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 9.1 KB - MD5: 48ffb6a0a4c1781278a4a7e1b181f325 Topology file of a p-nitrophenol molecule in .top format.
npt_biased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 3.0 KB - MD5: 5ad6fde952d089679061163ef799f63b Simulation parameter file of the NpT equilibration step of the biased free energy simulation in .mdp format.
npt_unbiased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.5 KB - MD5: 28a8d806cac89bb969cbfcc013a53bcf Simulation parameter file of the NpT equilibration step of the unbiased free energy simulation in .mdp format.
nvt_biased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.9 KB - MD5: 043ce49c734a10e14a4edc5853c8297f Simulation parameter file of the NVT equilibration step of the biased free energy simulation in .mdp format.

grid.itp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

application/vnd.shana.informed.formtemplate - 1.6 KB -

Topology file of all used grid molecules of the pore system in .itp format.

huq_350_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 1.0 GB -

MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Huq linker with 30 p-nitrophenol molecules in water. Hereby one video second corresponds to 7.5 ns.

min_biased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 2.0 KB -

Simulation parameter file of the energy-minimization step of the biased free energy simulation in .mdp format.

min_pore.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 988 B -

Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format.

min_unbiased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 848 B -

Simulation parameter file of the energy-minimization step of the unbiased free energy simulation in .mdp format.

nitrophenol.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 779 B -

Cartesian coordinates of a single p-nitrophenol molecule in .gro format.

nitrophenol.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 9.1 KB -

Topology file of a p-nitrophenol molecule in .top format.

npt_biased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 3.0 KB -

Simulation parameter file of the NpT equilibration step of the biased free energy simulation in .mdp format.

npt_unbiased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.5 KB -

Simulation parameter file of the NpT equilibration step of the unbiased free energy simulation in .mdp format.

nvt_biased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 2.9 KB -

Simulation parameter file of the NVT equilibration step of the biased free energy simulation in .mdp format.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications