Molecular Simulation

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321 to 330 of 587 Results

350_huq_11_pnp_30.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: 091513d3169a8e8ca647ea6e5e11cc3c Index file 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 .ndx format.
350_huq_11_pnp_30.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: 3a3319557f09870fa59c5b4e140a42fc Main topology file 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 .top format.
350_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: 6cc321997a03833f2a8d3288a5de2ba8 Cartesian coordinates of the simulation box of the pore without surface functionalization with 10 p-nitrophenol molecules in water simulated at 350 K in .gro format.
350_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 - 1.3 MB - MD5: 36add8ef568b5a9c9cffc82f2cd076bf Index file of the simulation box of the pore without surface functionalization with 10 p-nitrophenol molecules in water simulated at 350 K in .ndx format.
350_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 - 1.5 KB - MD5: 458e6f101b11abf7e98bd5146739ad2e Main topology file of the simulation box of the pore without surface functionalization with 10 p-nitrophenol molecules in water simulated at 350 K in .top format.
350_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: f9abcbc6511ee572ee6f9f4b5f70d776 Cartesian coordinates of the simulation box of the pore without surface functionalization with 20 p-nitrophenol molecules in water simulated at 350 K in .gro format.
350_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 - 1.3 MB - MD5: 3b3c4bffb0d89ecd6bcfe88b8b4046eb Index file of the simulation box of the pore without surface functionalization with 20 p-nitrophenol molecules in water simulated at 350 K in .ndx format.
350_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 - 1.5 KB - MD5: 1acbf7189519f92436c9eccbf48d2449 Main topology file of the simulation box of the pore without surface functionalization with 20 p-nitrophenol molecules in water simulated at 350 K in .top format.
350_pnp_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: a27ebd7a8dfafa58a44c11968ff2bc39 Cartesian coordinates of the simulation box of the pore without surface functionalization with 60 p-nitrophenol molecules in water simulated at 350 K in .gro format.
350_pnp_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: ca77076f5c2181ebda7fd19477dd9dfd Index file of the simulation box of the pore without surface functionalization with 60 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

350_huq_11_pnp_30.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 30 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

350_huq_11_pnp_30.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 30 p-nitrophenol molecules in water simulated at 350 K in .top format.

350_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 without surface functionalization with 10 p-nitrophenol molecules in water simulated at 350 K in .gro format.

350_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 - 1.3 MB -

Index file of the simulation box of the pore without surface functionalization with 10 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

350_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 - 1.5 KB -

Main topology file of the simulation box of the pore without surface functionalization with 10 p-nitrophenol molecules in water simulated at 350 K in .top format.

350_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 without surface functionalization with 20 p-nitrophenol molecules in water simulated at 350 K in .gro format.

350_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 - 1.3 MB -

Index file of the simulation box of the pore without surface functionalization with 20 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

350_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 - 1.5 KB -

Main topology file of the simulation box of the pore without surface functionalization with 20 p-nitrophenol molecules in water simulated at 350 K in .top format.

350_pnp_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 p-nitrophenol molecules in water simulated at 350 K in .gro format.

350_pnp_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 p-nitrophenol molecules in water simulated at 350 K in .ndx format.

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