Molecular Simulation

Dataverse concerning Molecular simulation studies.

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421 to 430 of 578 Results

trofy_298_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 - 992.4 MB - MD5: 0211c40a51430b7922047d5d9c7efec1 MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
trofy_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: 604a66237b46765bbbd1a8e73d4714ec MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
benzene.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 613 B - MD5: 043006872b7b8dc9208aa80aaa779715 Cartesian coordinates of a single benzene molecule in .gro format.
benzene.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 5.1 KB - MD5: 5465f18e1555ce4c21c6134541ef6018 Topology file of a benzene molecule in .itp format.
box_6nm_mixture.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 5.6 MB - MD5: 3f6636d22938470528cd06eaa166c743 Cartesian coordinates of the simulation box of the 6 nm pore containing a mixture of substrate and product in .gro format.
box_6nm_pure_product.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 5.6 MB - MD5: aef7fec5fba41087e36d9f7bc2d7c7d1 Cartesian coordinates of the simulation box of the 6 nm pore containing pure product in .gro format.
box_6nm_pure_substrate.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 5.4 MB - MD5: b9622b4e5f4dc3cc29c0e73463acb595 Cartesian coordinates of the simulation box of the 6 nm pore containing pure substrate in .gro format.
box_9nm_mixture.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 10.2 MB - MD5: 960c2c3de2b1df9b59e2c7a5c4043746 Cartesian coordinates of the simulation box of the 9 nm pore containing a mixture of substrate and product in .gro format.
box_9nm_pure_product.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 10.2 MB - MD5: baae969e984bc4f9baf37423e6195364 Cartesian coordinates of the simulation box of the 9 nm pore containing pure product in .gro format.
box_9nm_pure_substrate.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 10.2 MB - MD5: e7f7488ece9d991b57d7f8a95b32737d Cartesian coordinates of the simulation box of the 9 nm pore containing pure substrate in .gro format.

trofy_298_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 - 992.4 MB -

MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

trofy_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 -

MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

benzene.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 613 B -

Cartesian coordinates of a single benzene molecule in .gro format.

benzene.itp

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

application/vnd.shana.informed.formtemplate - 5.1 KB -

Topology file of a benzene molecule in .itp format.

box_6nm_mixture.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 5.6 MB -

Cartesian coordinates of the simulation box of the 6 nm pore containing a mixture of substrate and product in .gro format.

box_6nm_pure_product.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 5.6 MB -

Cartesian coordinates of the simulation box of the 6 nm pore containing pure product in .gro format.

box_6nm_pure_substrate.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 5.4 MB -

Cartesian coordinates of the simulation box of the 6 nm pore containing pure substrate in .gro format.

box_9nm_mixture.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 10.2 MB -

Cartesian coordinates of the simulation box of the 9 nm pore containing a mixture of substrate and product in .gro format.

box_9nm_pure_product.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 10.2 MB -

Cartesian coordinates of the simulation box of the 9 nm pore containing pure product in .gro format.

box_9nm_pure_substrate.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 10.2 MB -

Cartesian coordinates of the simulation box of the 9 nm pore containing pure substrate in .gro format.

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