SFB 1333 C5 - Groß/ Hansen group, ITT

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

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7,221 to 7,230 of 7,624 Results

350_bcd_1_ben_1_biased_unbound.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 203.0 KB - MD5: 07e0ea071f347eb8c94c7deb694d8c31 Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_ben_1_colvar.txt Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Plain Text - 1.0 GB - MD5: 88ea4a14351a4de1fc433154d5332768 Plumed output file of a 1 mus simulation at 350 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.
350_bcd_1_ben_1_unbiased.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 212.9 KB - MD5: 87b51a048ea25c892244562eb2b5248c Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_pnp_1_biased_bound_o1.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 213.2 KB - MD5: afc1f0862305ef17348ac36d0aaf0516 Cartesian coordinates of the biased free energy simulation in the bound state in orientation 1 with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_pnp_1_biased_bound_o2.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 213.2 KB - MD5: 416cc023371122235943e4a62d12bd66 Cartesian coordinates of the biased free energy simulation in the bound state in orientation 2 with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_pnp_1_biased_unbound.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 203.2 KB - MD5: 2bbb646f239a2c65b997c50abf4ba3e7 Cartesian coordinates of the biased free energy simulation in the unbound state with 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_pnp_1_colvar.txt Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Plain Text - 1.0 GB - MD5: 8f2cd0465b39ff17550e215c1eeb9046 Plumed output file of a 1 mus simulation at 350 K with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in txt format.
350_bcd_1_pnp_1_unbiased.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 213.1 KB - MD5: 02a41e9eb76e603a7251d96914faf653 Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.
350_ben_10.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 4.3 MB - MD5: 4c862b44bfaa7f13925605e2e2e64df9 Cartesian coordinates of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 350 K in .gro format.
350_ben_10.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.3 MB - MD5: 442d0fb9b44565b12ba1c8b4e30e3b5a Index file of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 350 K in .ndx format.

350_bcd_1_ben_1_biased_unbound.gro

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

Unknown - 203.0 KB -

Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_ben_1_colvar.txt

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

Plain Text - 1.0 GB -

Plumed output file of a 1 mus simulation at 350 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.

350_bcd_1_ben_1_unbiased.gro

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

Unknown - 212.9 KB -

Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_pnp_1_biased_bound_o1.gro

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

Unknown - 213.2 KB -

Cartesian coordinates of the biased free energy simulation in the bound state in orientation 1 with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_pnp_1_biased_bound_o2.gro

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

Unknown - 213.2 KB -

Cartesian coordinates of the biased free energy simulation in the bound state in orientation 2 with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_pnp_1_biased_unbound.gro

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

Unknown - 203.2 KB -

Cartesian coordinates of the biased free energy simulation in the unbound state with 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_pnp_1_colvar.txt

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

Plain Text - 1.0 GB -

Plumed output file of a 1 mus simulation at 350 K with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in txt format.

350_bcd_1_pnp_1_unbiased.gro

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

Unknown - 213.1 KB -

Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 350 K in .gro format.

350_ben_10.gro

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

Unknown - 4.3 MB -

Cartesian coordinates of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 350 K in .gro format.

350_ben_10.ndx

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

Unknown - 1.3 MB -

Index file of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 350 K in .ndx format.

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