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361 to 370 of 578 Results
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.
bcd_1_pnp_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 - 1.4 KB - MD5: 9e0b9121457a7b707be73a030e4e8b4c
Plumed data file of the simulation box with 1 beta-CD molecule and 1 p-nitrophenol molecule with 1000 water molecules in plumed format.
bcd_1_pnp_1.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.5 KB - MD5: 78d7c4a4f97de54704365155c4cb0bb5
Main topology file of the free energy simulation with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in .top format.
bcd.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 6.5 KB - MD5: 148fba70c7358abb24d210d11a254c13
Cartesian coordinates of a beta-CD molecule in .gro format.
bcd_huq.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 7.4 KB - MD5: 19c8fe8159aa8d9fc5a32c6ab0b4d9b0
Cartesian coordinates of a beta-CD molecule with a Huq surface linker in .gro format.
bcd_huq.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 95.4 KB - MD5: 65bab14298ea089d8bb61bae2ecdc91a
Topology file of a beta-CD molecule with a Huq surface linker in .top format.
bcd.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 85.6 KB - MD5: 96a5b0e4524421228f7f69d5a52b5de8
Topology file of a beta-CD molecule in .top format.
bcd_trofy.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 7.1 KB - MD5: ec6296a69334abb5462a520fca7d4eed
Cartesian coordinates of a beta-CD molecule with a Trofymchuk surface linker in .gro format.
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