Institute of Thermodynamics and Thermal Process Engineering

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8,991 to 9,000 of 9,299 Results

GT5_deprotonated.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 1.2 KB - MD5: dee793127aa3303e649f701736c5958d Cartesian coordinates of the guest molecule GT5 in the deprotonated state in .gro format.
GT5_deprotonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 14.4 KB - MD5: f50580b58ccd97ae02783cf6531ec664 Topology file of the guest molecule GT5 in the deprotonated state in .top format.
GT5_protonated.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 1.3 KB - MD5: 8ac9b930aacc8b4d463b32dab5213105 Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.
GT5_protonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 14.9 KB - MD5: 4758356c8730634da23c7a5e65a9eeac Topology file of the guest molecule GT5 in the protonated state in .top format.
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.

GT5_deprotonated.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 1.2 KB -

Cartesian coordinates of the guest molecule GT5 in the deprotonated state in .gro format.

GT5_deprotonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 14.4 KB -

Topology file of the guest molecule GT5 in the deprotonated state in .top format.

GT5_protonated.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 1.3 KB -

Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.

GT5_protonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 14.9 KB -

Topology file of the guest molecule GT5 in the protonated state in .top format.

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.

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