Molecular Simulation

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Publication Year: 2022

41 to 50 of 214 Results

298_trofy_11_ben_25.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: 74e6d14ddd06ee991a5c47faa4c8bee6 Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 25 Benzene molecules in water simulated at 298 K in .gro format.
298_trofy_11_ben_25.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: 4dfbf5c70263212a65365644b0c5d87b Index file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 25 Benzene molecules in water simulated at 298 K in .ndx format.
298_trofy_11_ben_25.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: b791877568d2d6c2ab8255a358df1504 Main topology file of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 25 Benzene molecules in water simulated at 298 K in .top format.
298_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 - 4.4 MB - MD5: 91fc3ffda72ca3fc0afd1843e02c1576 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 298 K in .gro format.
298_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: 367d382fcb7e8c2428a223c4871544ed 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 298 K in .ndx format.
298_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: 3272a09a1ef16f8a35a59a66f83992a6 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 298 K in .top format.
350_bcd_1_ben_1_biased_bound.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 212.9 KB - MD5: 02adba1e3122aa2e5a4786d508ad7c6f Cartesian coordinates of the biased free energy simulation in the bound state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_ben_1_biased_unbound.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 203.0 KB - MD5: 07e0ea071f347eb8c94c7deb694d8c31 Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.
350_bcd_1_ben_1_colvar.txt Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Plain Text - 1.0 GB - MD5: 88ea4a14351a4de1fc433154d5332768 Plumed output file of a 1 mus simulation at 350 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.
350_bcd_1_ben_1_unbiased.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 212.9 KB - MD5: 87b51a048ea25c892244562eb2b5248c Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.

298_trofy_11_ben_25.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 25 Benzene molecules in water simulated at 298 K in .gro format.

298_trofy_11_ben_25.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 25 Benzene molecules in water simulated at 298 K in .ndx format.

298_trofy_11_ben_25.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 25 Benzene molecules in water simulated at 298 K in .top format.

298_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 - 4.4 MB -

Cartesian coordinates of the simulation box of the pore with 11 beta-CD molecules attached to the surface using a Trofymchuk linker with 30 Benzene molecules in water simulated at 298 K in .gro format.

298_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 298 K in .ndx format.

298_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 298 K in .top format.

350_bcd_1_ben_1_biased_bound.gro

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

Unknown - 212.9 KB -

Cartesian coordinates of the biased free energy simulation in the bound state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_ben_1_biased_unbound.gro

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

Unknown - 203.0 KB -

Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.

350_bcd_1_ben_1_colvar.txt

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

Plain Text - 1.0 GB -

Plumed output file of a 1 mus simulation at 350 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.

350_bcd_1_ben_1_unbiased.gro

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

Unknown - 212.9 KB -

Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 350 K in .gro format.

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