Use of physically-based surrogate models to accelerate the optimization of classical force fields and development of new reduced order models for transport properties based on entropy scaling. Machine-learned models for transport properties will be developed with an increasing data-base of simulated force field parameters and substances.
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221 to 230 of 260 Results
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.
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.
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