Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

1,291 to 1,300 of 1,342 Results
G5_protonated_S-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: 5787ee6558820c1adb33fc901043c9c8
Cartesian coordinates of the S-enantiomer of the guest molecule G5 in the protonated state in .gro format.
G5_protonated_S-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 - 17.8 KB - MD5: 6aab70e7486457c90a70044311757f95
Topology file of the S-enantiomer of the guest molecule G5 in the protonated state in .top format.
G6_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 - 2.0 KB - MD5: de4719e0e0c17b7f2fd4b1fa0f5ab09b
Cartesian coordinates of the guest molecule G6 in the deprotonated state in .gro format.
G6_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 - 24.3 KB - MD5: 30e21d78c2acf893da36d170372bab0a
Topology file of the guest molecule G6 in the deprotonated state in .top format.
G6_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 - 2.0 KB - MD5: f342a9cba080f957debf8b556f11cbea
Cartesian coordinates of the guest molecule G6 in the protonated state in .gro format.
G6_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 - 25.0 KB - MD5: 9632ddc6f43eac0bdedb440cb386ead5
Topology file of the guest molecule G6 in the protonated state in .top format.
G7_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 - 2.0 KB - MD5: 0d6e9e52bb770924d9bdd554390f0740
Cartesian coordinates of the guest molecule G7 in the deprotonated state in .gro format.
G7_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 - 23.9 KB - MD5: 4d5f68eac8426ffa17041cf7cb872c1e
Topology file of the guest molecule G7 in the deprotonated state in .top format.
G7_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 - 2.0 KB - MD5: aae5463da2ea827a17228c4a0216f9d9
Cartesian coordinates of the guest molecule G7 in the protonated state in .gro format.
G7_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 - 24.5 KB - MD5: e5c8b821aac02a7a4c6a776c29030cff
Topology file of the guest molecule G7 in the protonated state in .top format.
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.