Molecular Simulation

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301 to 310 of 578 Results

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_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: 1c52383c4ec2cdae33e56edc52d96448 Main topology file of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 350 K in .top format.
350_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: f2102959ffe900f0034f2a62686a5da6 Cartesian coordinates of the simulation box of the pore without surface functionalization with 20 Benzene molecules in water simulated at 350 K in .gro format.
350_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: 926141ce1b35d14bc3c7037f1f95fa43 Index file of the simulation box of the pore without surface functionalization with 20 Benzene molecules in water simulated at 350 K in .ndx format.
350_ben_20.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: 98619ebdfbf17d0de5501759e92be729 Main topology file of the simulation box of the pore without surface functionalization with 20 Benzene molecules in water simulated at 350 K in .top format.
350_ben_60.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: 78e25b94d69341aca6901c81c024c34c Cartesian coordinates of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .gro format.
350_ben_60.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: 875a738e000df0be6aa09cc3ee3e0e4f Index file of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .ndx format.
350_ben_60.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: 1b0c6fdf2de018c049f3066ebf0df4bc Main topology file of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 350 K in .top 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.

350_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 350 K in .top format.

350_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 350 K in .gro format.

350_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 350 K in .ndx format.

350_ben_20.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 20 Benzene molecules in water simulated at 350 K in .top format.

350_ben_60.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 60 Benzene molecules in water simulated at 350 K in .gro format.

350_ben_60.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 60 Benzene molecules in water simulated at 350 K in .ndx format.

350_ben_60.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 60 Benzene molecules in water simulated at 350 K in .top format.

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