Molecular Simulation

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301 to 310 of 587 Results

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_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_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.

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.

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