SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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751 to 760 of 773 Results
GT2_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 - 1.7 KB - MD5: 245a8ca50f943732c345b6fdc592b602
Cartesian coordinates of the guest molecule GT2 in the deprotonated state in .gro format.
GT2_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 - 20.6 KB - MD5: 942b13c08556f6317ceba403886fe07c
Topology file of the guest molecule GT2 in the deprotonated state in .top format.
GT2_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 - 1.8 KB - MD5: b194bd8d443dc9139681e03f4931508c
Cartesian coordinates of the guest molecule GT2 in the protonated state in .gro format.
GT2_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 - 21.1 KB - MD5: 84776fc646a4cae4a980ad6082caac46
Topology file of the guest molecule GT2 in the protonated state in .top format.
GT3_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 - 1.3 KB - MD5: e2a7d5ebbbbfdb6d2d9e6fc1c8a347f9
Cartesian coordinates of the guest molecule GT3 in the deprotonated state in .gro format.
GT3_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 - 21.0 KB - MD5: 59d42a41c3e70eca7b4cd4499eba13d3
Topology file of the guest molecule GT3 in the deprotonated state in .top format.
GT3_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 - 1.4 KB - MD5: b089881e578580a1582b6f1e6476606e
Cartesian coordinates of the guest molecule GT3 in the protonated state in .gro format.
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.
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