Institute of Thermodynamics and Thermal Process Engineering

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9,011 to 9,020 of 9,331 Results

GT4_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 - 12.8 KB - MD5: 655411f3329a2a7394337ffae309771e Topology file of the guest molecule GT4 in the deprotonated state in .top format.
GT4_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 - 1.1 KB - MD5: 0e5e7d37cff0029757d5eee2e80b02f5 Cartesian coordinates of the guest molecule GT4 in the protonated state in .gro format.
GT4_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 - 13.4 KB - MD5: 90fcaef611b61aa4986c3fc94550a1a9 Topology file of the guest molecule GT4 in the protonated state in .top 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 - 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.
Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Jan 11, 2022 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/DARUS-488, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are func...
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.

GT4_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 - 12.8 KB -

Topology file of the guest molecule GT4 in the deprotonated state in .top format.

GT4_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 - 1.1 KB -

Cartesian coordinates of the guest molecule GT4 in the protonated state in .gro format.

GT4_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 - 13.4 KB -

Topology file of the guest molecule GT4 in the protonated state in .top 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.

Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Jan 11, 2022 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/DARUS-488, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are func...

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.

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