Molecular Simulation

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Publication Year: 2022

11 to 20 of 214 Results

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_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: 4f53792007d56d6d7544d3a5017841ba Main topology file of the simulation box of the pore without surface functionalization with 20 Benzene molecules in water simulated at 298 K in .top format.
298_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 - 4.4 MB - MD5: e4edf69678936664da9f2f114ae1db48 Cartesian coordinates of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 298 K in .gro format.
298_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: 4d6de230000b119bcc46d32f89ca7cdb Index file of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 298 K in .ndx format.
298_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: 194b161bf2277cba0743d15fb522e2e6 Main topology file of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 298 K in .top format.
298_trofy_05_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 - 4.4 MB - MD5: ebcac738a1191281d4e2f0351340f18c Cartesian coordinates of the simulation box of the pore with 5 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water 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.

298_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 298 K in .top format.

298_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 - 4.4 MB -

Cartesian coordinates of the simulation box of the pore without surface functionalization with 60 Benzene molecules in water simulated at 298 K in .gro format.

298_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 298 K in .ndx format.

298_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 298 K in .top format.

298_trofy_05_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 - 4.4 MB -

Cartesian coordinates of the simulation box of the pore with 5 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water simulated at 298 K in .gro format.

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