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7,671 to 7,680 of 8,083 Results
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.
gcd_huq.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 107.5 KB - MD5: e7e864edd767a13516366a876588232c
Topology file of a gamma-CD molecule with a Huq surface linker in .top format.
gcd.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 97.7 KB - MD5: 191c03a5e7402de781c0a31d9f841b4c
Topology file of a gamma-CD molecule in .top format.
gcd_trofy.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 8.0 KB - MD5: 4626505ea9d6e068b0c865f12802dd74
Cartesian coordinates of a gamma-CD molecule with a Trofymchuk surface linker in .gro format.
gcd_trofy.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 105.2 KB - MD5: 08e80ddedfba76a1e0aa48c606c76ad8
Topology file of a gamma-CD molecule with a Trofymchuk surface linker in .top format.
grid.itp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
application/vnd.shana.informed.formtemplate - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671
Topology file of all used grid molecules of the pore system in .itp format.
huq_350_11_1mus_7.5ns-p-s.mp4
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
MPEG-4 Video - 1.0 GB - MD5: 82910b4c8dcbbf5c34ee5734582059ee
MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Huq linker with 30 p-nitrophenol molecules in water. Hereby one video second corresponds to 7.5 ns.
min_biased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 2.0 KB - MD5: 5a1fd4cfca51def1f7aa6c3d6f99af51
Simulation parameter file of the energy-minimization step of the biased free energy simulation in .mdp format.
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