SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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741 to 750 of 803 Results
FreeEnergyProfiles.tar.gz
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'
Gzip Archive - 90.0 KB - MD5: df6de9be7258c97195002494d939a4e0
Collection of free energy profiles from US simulations (SAMPL8 challenge and training set)
FreeEnergyProfiles_TrainingSet.pdf
FreeEnergyProfiles_TrainingSet.pdf
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'
Adobe PDF - 22.6 KB - MD5: 0d5718b3d3b125dbe809175bb9337b6a
Plot of free energy profiles from US simulations for ligand training set complexed with CB8
G1_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 - 1.2 KB - MD5: 604e9c3171f6b3d0c6b125f60ec865d4
Cartesian coordinates of the guest molecule G1 in the deprotonated state in .gro format.
G1_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 - 12.3 KB - MD5: e5fdb5b3b96a24b818088b927f38baee
Topology file of the guest molecule G1 in the deprotonated state in .top format.
G1_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 - 1.3 KB - MD5: f716959bee34257ead30a2ed4702f866
Cartesian coordinates of the guest molecule G1 in the protonated state in .gro format.
G1_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 - 12.9 KB - MD5: e861d5f01fb0e8e976b8560665e78d03
Topology file of the guest molecule G1 in the protonated state in .top format.
G2_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 - 2.4 KB - MD5: 765fcbf16e313578f3df4dbfcfdf25ef
Cartesian coordinates of the guest molecule G2 in the deprotonated state in .gro format.
G2_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 - 27.5 KB - MD5: ff66cf3e6c54f2769acd5a082dd32b5f
Topology file of the guest molecule G2 in the deprotonated state in .top format.
G2_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 - 2.4 KB - MD5: 95afb956768c2b05b061e67ce37234e3
Cartesian coordinates of the guest molecule G2 in the protonated state in .gro format.
G2_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 - 28.2 KB - MD5: ad04c5dd8773bcc2323880771b3d7c09
Topology file of the guest molecule G2 in the protonated state in .top format.
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