PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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791 to 800 of 803 Results

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.
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Nov 25, 2021 - Molecular Simulation Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/DARUS-2104, DaRUS, V1 This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations.
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 microstructure data Feb 15, 2021 - Data Analytics in Engineering Lißner, Julian, 2020, "2d microstructure data", https://doi.org/10.18419/DARUS-1151, DaRUS, V2 The hdf5 file contains image data of inclusion based microstructured material and the homogenized effective heat conductivity thereof. The microstructure is defined with a representative volume element with periodic boundary conditions. 30.000 images are contained and split into two inclusion subclasses of circular and rectangular inclusions. Featu...
2d_microstructures.h5 Feb 15, 2021 - 2d microstructure data Hierarchical Data Format - 967.9 MB - MD5: 8d93bd9af6585b0f63257c571920752c hdf5 file containing all the data

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 -

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 -

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 -

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 -

Topology file of the guest molecule GT5 in the protonated state in .top format.

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Nov 25, 2021 - Molecular Simulation

Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/DARUS-2104, DaRUS, V1

This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations.

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 -

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 -

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 microstructure data

Feb 15, 2021 - Data Analytics in Engineering

Lißner, Julian, 2020, "2d microstructure data", https://doi.org/10.18419/DARUS-1151, DaRUS, V2

The hdf5 file contains image data of inclusion based microstructured material and the homogenized effective heat conductivity thereof. The microstructure is defined with a representative volume element with periodic boundary conditions. 30.000 images are contained and split into two inclusion subclasses of circular and rectangular inclusions. Featu...

2d_microstructures.h5

Feb 15, 2021 - 2d microstructure data

Hierarchical Data Format - 967.9 MB -

hdf5 file containing all the data

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