PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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751 to 760 of 803 Results

G3_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 - 1.8 KB - MD5: b508f78bb5842b8ce37b5616dd61ef87 Cartesian coordinates of the guest molecule G3 in the deprotonated state in .gro format.
G3_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 - 24.7 KB - MD5: 5e0fdc8afdaf8d35c0671ba3c042df0e Topology file of the guest molecule G3 in the deprotonated state in .top format.
G3_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 - 1.9 KB - MD5: 2f992bdfbee105326f31db5b81dcc297 Cartesian coordinates of the guest molecule G3 in the protonated state in .gro format.
G3_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 - 25.5 KB - MD5: 47efc86e3e3a86ba85bd9ecc68d8747f Topology file of the guest molecule G3 in the protonated state in .top format.
G4_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 - 1.8 KB - MD5: 4b60a1565cf354c54541c697182dfe9f Cartesian coordinates of the guest molecule G4 in the deprotonated state in .gro format.
G4_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 - 25.3 KB - MD5: 49988e753685588e91044a3f557fa469 Topology file of the guest molecule G4 in the deprotonated state in .top format.
G4_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 - 1.9 KB - MD5: 5e5c1f161d0911ba847433de49e98b6d Cartesian coordinates of the guest molecule G4 in the protonated state in .gro format.
G4_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 - 26.1 KB - MD5: 594cf575a6e9d6fb4e5d633b30a53e38 Topology file of the guest molecule G4 in the protonated state in .top format.
G5_deprotonated_R-enantiomer.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 - 1.5 KB - MD5: fadcb2017b1ded622fcb60c34bb46cf1 Cartesian coordinates of the R-enantiomer of the guest molecule G5 in the deprotonated state in .gro format.
G5_deprotonated_R-enantiomer.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 - 17.0 KB - MD5: 5e25d94fd62c80c192e6a9f7d190dd36 Topology file of the R-enantiomer of the guest molecule G5 in the deprotonated state in .top format.

G3_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 - 1.8 KB -

Cartesian coordinates of the guest molecule G3 in the deprotonated state in .gro format.

G3_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 - 24.7 KB -

Topology file of the guest molecule G3 in the deprotonated state in .top format.

G3_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 - 1.9 KB -

Cartesian coordinates of the guest molecule G3 in the protonated state in .gro format.

G3_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 - 25.5 KB -

Topology file of the guest molecule G3 in the protonated state in .top format.

G4_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 - 1.8 KB -

Cartesian coordinates of the guest molecule G4 in the deprotonated state in .gro format.

G4_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 - 25.3 KB -

Topology file of the guest molecule G4 in the deprotonated state in .top format.

G4_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 - 1.9 KB -

Cartesian coordinates of the guest molecule G4 in the protonated state in .gro format.

G4_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 - 26.1 KB -

Topology file of the guest molecule G4 in the protonated state in .top format.

G5_deprotonated_R-enantiomer.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 - 1.5 KB -

Cartesian coordinates of the R-enantiomer of the guest molecule G5 in the deprotonated state in .gro format.

G5_deprotonated_R-enantiomer.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 - 17.0 KB -

Topology file of the R-enantiomer of the guest molecule G5 in the deprotonated state in .top format.

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