Molecular Simulation

Dataverse concerning Molecular simulation studies.

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251 to 260 of 578 Results

298_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: c001f58bb63403c1a9e53d9c99951549 Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro 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 - 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_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 298 K in .gro 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.

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