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5,471 to 5,480 of 5,569 Results
GT1_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 - 23.5 KB - MD5: 95a47cb191d75de670f418f212d8affb
Topology file of the guest molecule GT1 in the deprotonated state in .top format.
GT1_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 - 1.6 KB - MD5: 56335ab491726c77c5a7cf02e2d5ad80
Cartesian coordinates of the guest molecule GT1 in the protonated state in .gro format.
GT1_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 - 24.0 KB - MD5: 6897bf0ef4d01cda58f7a48e852a7c8b
Topology file of the guest molecule GT1 in the protonated state in .top format.
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.
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