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7,281 to 7,290 of 7,624 Results
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.
acd_trofy.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 80.9 KB - MD5: 80c90abf0cc9593a9fc0a91c225c697b
Topology file of an alpha-CD molecule with a Trofymchuk surface linker in .top format.
bcd_1_ben_1_plumed.dat
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Fixed Field Text Data - 1.3 KB - MD5: b771f01053e499ba873cda9f424bdc0c
Plumed data file of the simulation box with 1 beta-CD molecule and 1 benzene molecule with 1000 water molecules in plumed format.
bcd_1_ben_1.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.1 KB - MD5: 8cafe98390c27d58afdb67558cc872b8
Main topology file of the free energy simulation with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in .top format.
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