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371 to 380 of 587 Results
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.
bcd_trofy.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 93.0 KB - MD5: 596d25149ba6aaf267baa62cc0c8a113
Topology file of a beta-CD molecule with a Trofymchuk surface linker in .top format.
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 - 655 B - MD5: b7552b01e5a5a3536c8c3898dbb80397
Main topology file of the free energy simulation with 1 benzene molecule in 1000 water molecules in .top format.
benzene.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 605 B - MD5: 851e0bdfa1d9b8962f766fd552f8fb52
Cartesian coordinates of a single benzene molecule in .gro format.
benzene.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 6.8 KB - MD5: 67e6c4881224f1a35a18752fda134d3d
Topology file of a benzene molecule in .top format.
cluster.sh
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Shell Script - 307 B - MD5: 7e56a792ff215d1960621df8c6848467
Exemplary shell file for job submission on clusters to be used in combination with the PoreSim python package.
gcd.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 7.5 KB - MD5: aaa3d67ac8a2e48cea8750118f60db9f
Cartesian coordinates of a gamma-CD molecule in .gro format.
gcd_huq.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 8.3 KB - MD5: d9f38a43170b39e86b4eaa8791ab2aa7
Cartesian coordinates of a gamma-CD molecule with a Huq surface linker in .gro format.
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