SFB 1333 C5 - Groß/ Hansen group, ITT

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7,331 to 7,340 of 7,624 Results

pore_system_trofy_05.pms Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' TGIF File - 4.9 MB - MD5: f80149a822a846f8e56dcff776d105e4 PoreMS object file of the pore system with 5 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
pore_system_trofy_11.pms Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' TGIF File - 5.1 MB - MD5: 3ecf2e68c1d163fdb8ded2dc549620a7 PoreMS object file of the pore system with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
pore_system_trofy_11_slit.pms Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' TGIF File - 6.6 MB - MD5: 78475b9ea46eece11b47a7c395bc91cc PoreMS object file of the slit-pore system with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
pore_trofy_05.pms Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' TGIF File - 4.8 MB - MD5: fd7523747b860b2db2ab1cb698271456 PoreMS object file of the pore with 5 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
pore_trofy_11.pms Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' TGIF File - 4.9 MB - MD5: 764a274d12c2c5c022a7d1b7fe9ef26e PoreMS object file of the pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
pore_trofy_11_slit.pms Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' TGIF File - 6.6 MB - MD5: 0c3d78aba608115893578b24ec15907d PoreMS object file of the slit-pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
propylamineg.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 - 5.6 KB - MD5: a108317899fe10f8abee677cc03d625f Topology file of a geminal propyl-amine surface molecule in .itp format.
propylamine.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 650 B - MD5: f1892d7866142767ef78c7da369c1bb9 Cartesian coordinates of a propyl-amine surface molecule in .gro format.
propylamine.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 5.7 KB - MD5: 6dde44f3f0b644c871da50c318d96e0c Topology file of a propyl-amine surface molecule in .top format.
run_biased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 3.0 KB - MD5: 80b19ff7d8df884a6915effb117f977a Simulation parameter file of the production step of the biased free energy simulation in .mdp format.

pore_system_trofy_05.pms

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

TGIF File - 4.9 MB -

PoreMS object file of the pore system with 5 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.

pore_system_trofy_11.pms

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

TGIF File - 5.1 MB -

PoreMS object file of the pore system with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.

pore_system_trofy_11_slit.pms

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

TGIF File - 6.6 MB -

PoreMS object file of the slit-pore system with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.

pore_trofy_05.pms

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

TGIF File - 4.8 MB -

PoreMS object file of the pore with 5 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.

pore_trofy_11.pms

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

TGIF File - 4.9 MB -

PoreMS object file of the pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.

pore_trofy_11_slit.pms

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

TGIF File - 6.6 MB -

PoreMS object file of the slit-pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.

propylamineg.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 - 5.6 KB -

Topology file of a geminal propyl-amine surface molecule in .itp format.

propylamine.gro

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

Unknown - 650 B -

Cartesian coordinates of a propyl-amine surface molecule in .gro format.

propylamine.top

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

Unknown - 5.7 KB -

Topology file of a propyl-amine surface molecule in .top format.