PN 3

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

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1 to 10 of 803 Results

Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning Apr 16, 2025 - PN 3-11 Pluhackova, Kristyna; Pfaendner, Christian; Unger, Benjamin; Korn, Viktoria Helena, 2025, "Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning", https://doi.org/10.18419/DARUS-4134, DaRUS, V1 The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning' published in J. Chem. Theory Comput.. In details: simulations.tar.gz: Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top...
simulations.tar.gz Apr 16, 2025 - Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning Gzip Archive - 3.5 GB - MD5: 29446eb0163201b09183cd448e4fc350 Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top (topology) files. GROMACS 2021 or 2023 was used for the simulations (see paper for details). Additionally, ART-SM and Backward mapping files from coarse-grained to atomistic resolution are included.
workflows.tar.gz Apr 16, 2025 - Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning Gzip Archive - 178.8 KB - MD5: 35b10d2aa63dd1e4aef4aeaa202c34df Snakefiles and python/bash scripts to reproduce the results in the paper. The actual results are not included.
PN 3-15(Universität Stuttgart) Jan 10, 2025 Bottom-up modeling of conducting porous materials via molecular simulation
PN 3A-8(Universität Stuttgart) Dec 17, 2024 SimTech PN 3A-8: "Certified Coupled Model Order Reduction (CCMOR)"
PN 3-5(Universität Stuttgart) Dec 17, 2024 SimTech Project PN 3-5 "Data-integrated Multiscale Modeling of Diffusion-driven Processes in Porous Media" and SimTech Project PN 3-5 (II) "Data-driven multi-scale stability analysis of multi-stimuli-responsive hydrogels"
PN 3A-9(Universität Stuttgart) Dec 13, 2024 Bottom-up modelling of COF/electrode systems for CO2 reduction in confinement
Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Nov 7, 2024 - PN 3-11 Korn, Viktoria Helena; Pluhackova, Kristyna, 2024, "Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'", https://doi.org/10.18419/DARUS-4474, DaRUS, V1 Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E. coli polar lipid extract (PLE). In detail: charmm36-july2017.ff simulation directory for GROMACS 202X used and useful gromacs files (topologies and mdp files) jupyter noteb...
01_charmm36_forcefield.tar.gz Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Gzip Archive - 860.5 KB - MD5: 347ba6c33c95d395b30dc59e99c60c4c
02_analysis.tar.gz Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Gzip Archive - 459.8 MB - MD5: b55ce7d1f3f06816287bc7891c318957

Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning

Apr 16, 2025 - PN 3-11

Pluhackova, Kristyna; Pfaendner, Christian; Unger, Benjamin; Korn, Viktoria Helena, 2025, "Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning", https://doi.org/10.18419/DARUS-4134, DaRUS, V1

The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning' published in J. Chem. Theory Comput.. In details: simulations.tar.gz: Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top...

simulations.tar.gz

Apr 16, 2025 - Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning

Gzip Archive - 3.5 GB -

Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top (topology) files. GROMACS 2021 or 2023 was used for the simulations (see paper for details). Additionally, ART-SM and Backward mapping files from coarse-grained to atomistic resolution are included.

workflows.tar.gz

Apr 16, 2025 - Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning

Gzip Archive - 178.8 KB -

Snakefiles and python/bash scripts to reproduce the results in the paper. The actual results are not included.

PN 3-15(Universität Stuttgart)

Jan 10, 2025

Bottom-up modeling of conducting porous materials via molecular simulation

PN 3A-8(Universität Stuttgart)

Dec 17, 2024

SimTech PN 3A-8: "Certified Coupled Model Order Reduction (CCMOR)"

PN 3-5(Universität Stuttgart)

Dec 17, 2024

SimTech Project PN 3-5 "Data-integrated Multiscale Modeling of Diffusion-driven Processes in Porous Media" and SimTech Project PN 3-5 (II) "Data-driven multi-scale stability analysis of multi-stimuli-responsive hydrogels"

PN 3A-9(Universität Stuttgart)

Dec 13, 2024

Bottom-up modelling of COF/electrode systems for CO2 reduction in confinement

Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'

Nov 7, 2024 - PN 3-11

Korn, Viktoria Helena; Pluhackova, Kristyna, 2024, "Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'", https://doi.org/10.18419/DARUS-4474, DaRUS, V1

Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E. coli polar lipid extract (PLE). In detail: charmm36-july2017.ff simulation directory for GROMACS 202X used and useful gromacs files (topologies and mdp files) jupyter noteb...

01_charmm36_forcefield.tar.gz

Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'

Gzip Archive - 860.5 KB -

02_analysis.tar.gz

Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'

Gzip Archive - 459.8 MB -

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