SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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761 to 770 of 773 Results
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.
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
PN 3-1(Universität Stuttgart)
Feb 15, 2021
Processing Uncertain Microstructural Data: The projects objective is to relate image-based data of stochastic microstructures to their quantities of interest. The data consists mainly of microstructure images, corresponding material properties and features deployed in machine learning.
2d_microstructures.h5
Feb 15, 2021 - 2d microstructure data
Hierarchical Data Format - 967.9 MB - MD5: 8d93bd9af6585b0f63257c571920752c
hdf5 file containing all the data
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