SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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741 to 750 of 773 Results
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.
GT1_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 - 1.6 KB - MD5: 3ae5e42868ea827d3d50c9bc52b80985
Cartesian coordinates of the guest molecule GT1 in the deprotonated state in .gro format.
GT1_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 - 23.5 KB - MD5: 95a47cb191d75de670f418f212d8affb
Topology file of the guest molecule GT1 in the deprotonated state in .top format.
GT1_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 - 1.6 KB - MD5: 56335ab491726c77c5a7cf02e2d5ad80
Cartesian coordinates of the guest molecule GT1 in the protonated state in .gro format.
GT1_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 - 24.0 KB - MD5: 6897bf0ef4d01cda58f7a48e852a7c8b
Topology file of the guest molecule GT1 in the protonated state in .top format.
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