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5,481 to 5,490 of 5,569 Results
GT3_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 - 21.5 KB - MD5: edd25a156c6dfcaff898eac5dd934ee3
Topology file of the guest molecule GT3 in the protonated state in .top format.
GT4_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 - 1.1 KB - MD5: 4e3d404eb328a24340b6d25f6aefe330
Cartesian coordinates of the guest molecule GT4 in the deprotonated state in .gro format.
GT4_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 - 12.8 KB - MD5: 655411f3329a2a7394337ffae309771e
Topology file of the guest molecule GT4 in the deprotonated state in .top format.
GT4_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 - 1.1 KB - MD5: 0e5e7d37cff0029757d5eee2e80b02f5
Cartesian coordinates of the guest molecule GT4 in the protonated state in .gro format.
GT4_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 - 13.4 KB - MD5: 90fcaef611b61aa4986c3fc94550a1a9
Topology file of the guest molecule GT4 in the protonated state in .top format.
GT5_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: dee793127aa3303e649f701736c5958d
Cartesian coordinates of the guest molecule GT5 in the deprotonated state in .gro format.
GT5_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 - 14.4 KB - MD5: f50580b58ccd97ae02783cf6531ec664
Topology file of the guest molecule GT5 in the deprotonated state in .top format.
GT5_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: 8ac9b930aacc8b4d463b32dab5213105
Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.
GT5_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 - 14.9 KB - MD5: 4758356c8730634da23c7a5e65a9eeac
Topology file of the guest molecule GT5 in the protonated state in .top format.
2D.tar.gz
Jan 12, 2022 - Data for: Create a Fluid-Structure Simulation Framework for Cycloidal Rotors
Gzip Archive - 37.2 GB - MD5: 71a5cd5e0524e0ba01bf3ca039e265f1
CodeData
Simulation results of OpenFOAM & MBDyn for a flying cycloidal rotor
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