SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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761 to 770 of 803 Results
G5_deprotonated_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: 4f78476097efce21b1f3106026ad49d7
Cartesian coordinates of the S-enantiomer of the guest molecule G5 in the deprotonated state in .gro format.
G5_deprotonated_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 - 17.0 KB - MD5: 51985c9efbce782eb000744de727b978
Topology file of the S-enantiomer of the guest molecule G5 in the deprotonated state in .top format.
G5_protonated_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: 6fc58be44df8ffad4f91a10e29683605
Cartesian coordinates of the R-enantiomer of the guest molecule G5 in the protonated state in .gro format.
G5_protonated_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 - 17.8 KB - MD5: d5a762bf249ee990085e5382270fe137
Topology file of the R-enantiomer of the guest molecule G5 in the protonated state in .top format.
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.
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