Molecular Simulation

Dataverse concerning Molecular simulation studies.

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351 to 360 of 578 Results

350_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: de970754138e15285ff2069afb65f405 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 350 K in .ndx format.
350_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: 62c192820fc9b392c599f504e1938036 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 350 K in .top format.
350_trofy_11_ben_30.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 4.2 MB - MD5: 527e2a9d4c32f7863361ad783c190efb Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .gro format.
350_trofy_11_ben_30.ndx Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.3 MB - MD5: cce4cc28c5f53ceb8b9046dc69fe1b2f Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .ndx format.
350_trofy_11_ben_30.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 2.6 KB - MD5: cbc29367f155d8b31d36d4feee513ae5 Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .top format.
acd.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 5.6 KB - MD5: ef17f20f42808111f8c1e5fea91772e8 Cartesian coordinates of an alpha-CD molecule in .gro format.
acd_huq.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 6.4 KB - MD5: 81a3ee24de7f7e9c8dbd086a7411c74b
acd_huq.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 83.3 KB - MD5: 74ece66c09efd1e96048b9fe90373972 Topology file of an alpha-CD molecule with a Huq surface linker in .top format.
acd.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 74.0 KB - MD5: b2ae75381ae442a6a8032c93730e6569 Topology file of an alpha-CD molecule in .top format.
acd_trofy.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 6.2 KB - MD5: bad18206814e495c2f087849dfc77aee Cartesian coordinates of an alpha-CD molecule with a Trofymchuk surface linker in .gro format.

350_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 350 K in .ndx format.

350_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 350 K in .top format.

350_trofy_11_ben_30.gro

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

Unknown - 4.2 MB -

Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .gro format.

350_trofy_11_ben_30.ndx

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

Unknown - 1.3 MB -

Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 350 K in .ndx format.

350_trofy_11_ben_30.top

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

Unknown - 2.6 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 30 Benzene molecules in water simulated at 350 K in .top format.

acd.gro

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

Unknown - 5.6 KB -

Cartesian coordinates of an alpha-CD molecule in .gro format.

acd_huq.gro

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

Unknown - 6.4 KB -

acd_huq.top

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

Unknown - 83.3 KB -

Topology file of an alpha-CD molecule with a Huq surface linker in .top format.

acd.top