PN 3

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

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1 to 10 of 44 Results

Optimization of magnetoelectric composites using convolutional neural networks - scripts and dataset Dec 22, 2025 - PN 3-5 Sriram, Siddharth, 2025, "Optimization of magnetoelectric composites using convolutional neural networks - scripts and dataset", https://doi.org/10.18419/DARUS-5623, DaRUS, V1 This repository is intended to host the supplementary material (dataset and scripts) associated with the article “Optimization of magnetoelectric composites using convolutional neural networks”. The HDF5 file 'Microstructure_data.h5' contains the dataset of microstructural images and their effective properties of interest, computed using the finite...
Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement Nov 28, 2025 Stärk, Philipp; Schlaich, Alexander, 2025, "Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement", https://doi.org/10.18419/DARUS-5037, DaRUS, V1, UNF:6:2rxz9p/7+PzWplE3Nv/71A== [fileUNF] Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement This data respository contains software code for an implementation of the Wang-Landau (WL) method in LAMMPS, code to "stitch" together free energy profiles from WL runs of sub-spaces of the phase space, simu...
Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations Nov 25, 2025 Stärk, Philipp; Stooß, Henrik; Loche, Philip; Bonthuis, Douwe Jan; Netz, Roland; Schlaich, Alexander, 2025, "Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations", https://doi.org/10.18419/DARUS-4317, DaRUS, V1 This repository contains the input scripts and raw data to replicate the results of the main publication.
Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF" Sep 9, 2025 - PN 3-11 Pluhackova, Kristyna, 2025, "Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF"", https://doi.org/10.18419/DARUS-5324, DaRUS, V1 Simulation files, molecular structures and trajectories tetrameric GlpF wild type and M4C mutant. in the latter, 4 cysteine residues in the transmembrane helix bundle of GlpF, in detail C11, C28, C80, and C99 are replaced by glycines. The data underlays our publication on the role of those 4 cysteine residues for stability of membrane inserted tetr...
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...
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...

Optimization of magnetoelectric composites using convolutional neural networks - scripts and dataset

Dec 22, 2025 - PN 3-5

Sriram, Siddharth, 2025, "Optimization of magnetoelectric composites using convolutional neural networks - scripts and dataset", https://doi.org/10.18419/DARUS-5623, DaRUS, V1

This repository is intended to host the supplementary material (dataset and scripts) associated with the article “Optimization of magnetoelectric composites using convolutional neural networks”. The HDF5 file 'Microstructure_data.h5' contains the dataset of microstructural images and their effective properties of interest, computed using the finite...

Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement

Nov 28, 2025

Stärk, Philipp; Schlaich, Alexander, 2025, "Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement", https://doi.org/10.18419/DARUS-5037, DaRUS, V1, UNF:6:2rxz9p/7+PzWplE3Nv/71A== [fileUNF]

Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement This data respository contains software code for an implementation of the Wang-Landau (WL) method in LAMMPS, code to "stitch" together free energy profiles from WL runs of sub-spaces of the phase space, simu...

Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations

Nov 25, 2025

Stärk, Philipp; Stooß, Henrik; Loche, Philip; Bonthuis, Douwe Jan; Netz, Roland; Schlaich, Alexander, 2025, "Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations", https://doi.org/10.18419/DARUS-4317, DaRUS, V1

This repository contains the input scripts and raw data to replicate the results of the main publication.

Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF"

Sep 9, 2025 - PN 3-11

Pluhackova, Kristyna, 2025, "Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF"", https://doi.org/10.18419/DARUS-5324, DaRUS, V1

Simulation files, molecular structures and trajectories tetrameric GlpF wild type and M4C mutant. in the latter, 4 cysteine residues in the transmembrane helix bundle of GlpF, in detail C11, C28, C80, and C99 are replaced by glycines. The data underlays our publication on the role of those 4 cysteine residues for stability of membrane inserted tetr...

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...

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...

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