Molecular Simulation

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311 to 320 of 587 Results

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_huq_11_pnp_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: 5fae17704a85a98bdce6694f0b108acf Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 10 p-nitrophenol molecules in water simulated at 350 K in .gro format.
350_huq_11_pnp_10.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.7 MB - MD5: 21ba375104e059b4557577c48ad7e016 Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 10 p-nitrophenol molecules in water simulated at 350 K in .ndx format.
350_huq_11_pnp_10.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.5 KB - MD5: 9e7dba0f27addb2e495c012a9236c4f7 Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 10 p-nitrophenol molecules in water simulated at 350 K in .top format.
350_huq_11_pnp_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: 8944b0757b4e87e489a77601cc0545ca Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 20 p-nitrophenol molecules in water simulated at 350 K in .gro format.
350_huq_11_pnp_20.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.7 MB - MD5: 4f5c039fb0deb4a9bc42de5a1a9f4aa5 Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 20 p-nitrophenol molecules in water simulated at 350 K in .ndx format.
350_huq_11_pnp_20.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.5 KB - MD5: 3665fca28cfeeefa2a5e36bb77fac064 Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 20 p-nitrophenol molecules in water simulated at 350 K in .top format.
350_huq_11_pnp_30.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: ca0b89e6d3f29f3cce02d06ed206ceea Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 30 p-nitrophenol molecules in water simulated at 350 K in .gro 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.

350_huq_11_pnp_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 with 11 beta-CD molecules attached to the surface using a Huq linker with 10 p-nitrophenol molecules in water simulated at 350 K in .gro format.

350_huq_11_pnp_10.ndx

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

Unknown - 1.7 MB -

Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 10 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

350_huq_11_pnp_10.top

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

Unknown - 2.5 KB -

Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 10 p-nitrophenol molecules in water simulated at 350 K in .top format.

350_huq_11_pnp_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 with 11 beta-CD molecules attached to the surface using a Huq linker with 20 p-nitrophenol molecules in water simulated at 350 K in .gro format.

350_huq_11_pnp_20.ndx

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

Unknown - 1.7 MB -

Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 20 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

350_huq_11_pnp_20.top

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

Unknown - 2.5 KB -

Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Huq linker with 20 p-nitrophenol molecules in water simulated at 350 K in .top format.

350_huq_11_pnp_30.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 with 11 beta-CD molecules attached to the surface using a Huq linker with 30 p-nitrophenol molecules in water simulated at 350 K in .gro format.

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