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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DoubleDecoupling.tar.gz
Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
Gzip Archive - 291.5 MB - MD5: 8d02b26f3e61997c947c6fecbae2a403
Contains simulation data (in-/output, scripts) from alchemical double decoupling
UmbrellaSampling.tar.gz
Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce
Contains simulation data (in-/output, scripts) from Umbrella Sampling
CB7.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 - 5.6 KB - MD5: 09821d8211a26494894920b1b5d544b5
Cartesian coordinates of the host molecule CB7 in .gro format.
CB7.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 - 81.9 KB - MD5: 9e220cac8149daef0465ee4e3f0399fb
Topology file of the host molecule CB7 in .top format.
CB8.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 - 6.4 KB - MD5: ecbaf94327d0ac6087a430301564c398
Cartesian coordinates of the host molecule CB8 in .gro format.
CB8.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 - 93.2 KB - MD5: 5b340db669d8cd2d04ccefa1fe064ba8
Topology file of the host molecule CB8 in .top format.
FreeEnergyProfiles_Chargescheme.pdf
FreeEnergyProfiles_Chargescheme.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 - 21.3 KB - MD5: c2ee06a80c3f45654ca23c096a8bc632
Free energy profiles from US simulations for ligands G1 and GT1 based upon different charge schemes
FreeEnergyProfiles_SAMPL8.pdf
FreeEnergyProfiles_SAMPL8.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 - 29.8 KB - MD5: b3e3071f2ebe7bd1c2fc7c95ecf96778
Plot of free energy profiles from US simulations for ligand set of SAMPL8 challenge complexed with CB8
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
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