Molecular Simulation

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Publication Year: 2022

31 to 40 of 214 Results

298_trofy_11_ben_05.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.6 KB - MD5: 3df1fecfed1930c02cf156183964cd8a Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 5 Benzene molecules in water simulated at 298 K in .top format.
298_trofy_11_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 - 4.4 MB - MD5: 529ad693e1644be28a65851c5005c7fd Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 10 Benzene molecules in water simulated at 298 K in .gro format.
298_trofy_11_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: 5f787eccdf4ff576a884dcf2c0fde1ff Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 10 Benzene molecules in water simulated at 298 K in .ndx format.
298_trofy_11_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 - 2.6 KB - MD5: ed1c003223ccf8402a6eafcee37b7b93 Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 10 Benzene molecules in water simulated at 298 K in .top format.
298_trofy_11_ben_15.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: 29f7f0ac213a948c20488ba29865f9bf Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 15 Benzene molecules in water simulated at 298 K in .gro format.
298_trofy_11_ben_15.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: 668e16a08289776c557605bbf606bf8e Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 15 Benzene molecules in water simulated at 298 K in .ndx format.
298_trofy_11_ben_15.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.6 KB - MD5: 78ede7fe4015264c7aaeeb844749196b Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 15 Benzene molecules in water simulated at 298 K in .top format.
298_trofy_11_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: f33dea8b8bd905488b497693cf7f5286 Cartesian coordinates of the simulation box of the pore with 11 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_trofy_11_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: c68ca0ab2c6128e51e42ad405dbd165c Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water simulated at 298 K in .ndx format.
298_trofy_11_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 - 2.6 KB - MD5: a654d75fae9015ae887cc7713b52dfc9 Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water simulated at 298 K in .top format.

298_trofy_11_ben_05.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 2.6 KB -

Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 5 Benzene molecules in water simulated at 298 K in .top format.

298_trofy_11_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 - 4.4 MB -

Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 10 Benzene molecules in water simulated at 298 K in .gro format.

298_trofy_11_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 with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 10 Benzene molecules in water simulated at 298 K in .ndx format.

298_trofy_11_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 - 2.6 KB -

Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 10 Benzene molecules in water simulated at 298 K in .top format.

298_trofy_11_ben_15.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 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 15 Benzene molecules in water simulated at 298 K in .gro format.

298_trofy_11_ben_15.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 with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 15 Benzene molecules in water simulated at 298 K in .ndx format.

298_trofy_11_ben_15.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 2.6 KB -

Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 15 Benzene molecules in water simulated at 298 K in .top format.

298_trofy_11_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 11 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_trofy_11_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 with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water simulated at 298 K in .ndx format.

298_trofy_11_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 - 2.6 KB -

Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 20 Benzene molecules in water simulated at 298 K in .top format.

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