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.

7,561 to 7,570 of 8,109 Results

298_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: 247a4092c6395c4b958c36cc6b8da795 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 298 K in .gro format.
298_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: e305fe61da4d374b7a06f579f8cc148d 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 298 K in .gro format.
298_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 - 203.3 KB - MD5: 657a9d28e8ba36a1d7ef07756493f934 Cartesian coordinates of the biased free energy simulation in the unbound state with 1 p-nitrophenol molecule in 1000 water molecules simulated at 298 K in .gro format.
298_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 - 494.9 MB - MD5: e8358ac33fe8e19152ca7be4899cbb17 Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in txt format.
298_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: 13c60536c5e9f134cb63d1dd00e70cbc 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 298 K in .gro format.
298_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: 7b3cf7b66548520818671e8931c64d60 Cartesian coordinates of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 298 K in .gro format.
298_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: 6927d4621db239655e73f065bd5bed00 Index file of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 298 K in .ndx format.
298_ben_10.top 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: 56ea7268786a7bc379b17d7e3dcd10b0 Main topology file of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 298 K in .top format.
298_ben_20.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: 24b6456a2c624d13c62466b3ca639d18 Cartesian coordinates of the simulation box of the pore without surface functionalization with 20 Benzene molecules in water simulated at 298 K in .gro format.
298_ben_20.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: a524632423a637f933ca9795c3a50f37 Index file of the simulation box of the pore without surface functionalization with 20 Benzene molecules in water simulated at 298 K in .ndx format.

298_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 298 K in .gro format.

298_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 298 K in .gro format.

298_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 - 203.3 KB -

Cartesian coordinates of the biased free energy simulation in the unbound state with 1 p-nitrophenol molecule in 1000 water molecules simulated at 298 K in .gro format.

298_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 - 494.9 MB -

Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in txt format.

298_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 298 K in .gro format.

298_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 298 K in .gro format.

298_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 298 K in .ndx format.

298_ben_10.top

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 -

Main topology file of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 298 K in .top format.

298_ben_20.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 20 Benzene molecules in water simulated at 298 K in .gro format.

298_ben_20.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 20 Benzene molecules in water simulated at 298 K in .ndx format.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications