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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211 to 220 of 260 Results
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.
G3_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 - 1.8 KB - MD5: b508f78bb5842b8ce37b5616dd61ef87
Cartesian coordinates of the guest molecule G3 in the deprotonated state in .gro format.
G3_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 - 24.7 KB - MD5: 5e0fdc8afdaf8d35c0671ba3c042df0e
Topology file of the guest molecule G3 in the deprotonated state in .top format.
G3_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: 2f992bdfbee105326f31db5b81dcc297
Cartesian coordinates of the guest molecule G3 in the protonated state in .gro format.
G3_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 - 25.5 KB - MD5: 47efc86e3e3a86ba85bd9ecc68d8747f
Topology file of the guest molecule G3 in the protonated state in .top format.
G4_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 - 1.8 KB - MD5: 4b60a1565cf354c54541c697182dfe9f
Cartesian coordinates of the guest molecule G4 in the deprotonated state in .gro format.
G4_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 - 25.3 KB - MD5: 49988e753685588e91044a3f557fa469
Topology file of the guest molecule G4 in the deprotonated state in .top format.
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