PN 3

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

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341 to 350 of 1,130 Results

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
03_gsdmd_monomer_ecoli.tar.gz Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Gzip Archive - 4.7 GB - MD5: 1041add93f9fda86900bca667e4ea81d
04_gsdmd_monomer_popc30chol.tar.gz Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Gzip Archive - 724.1 MB - MD5: 049e51e7eefabd3bcbbfaf8c0755bc5c
05_7mer-arc_ecoli.tar.gz Nov 7, 2024 - Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Gzip Archive - 131.6 MB - MD5: ca0ec7d87ca25cb21bb50f3a6a89a65b
Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials Oct 8, 2024 - PN 3-10 Xu, Xiang; Zhang, Xi; Bitzek, Erik; Schmauder, Siegfried; Grabowski, Blazej, 2024, "Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials", https://doi.org/10.18419/DARUS-4480, DaRUS, V1 Data for the manuscript "Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials", https://doi.org/10.1016/j.actamat.2024.120423. This data set contains: 1) the utilized moment-tensor-potentials (MTP) and the corresponding training sets; 2) The atomistic structure of 2delta Kear-Wilsdor...
100APBE.dat Oct 8, 2024 - Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials Fixed Field Text Data - 11.5 KB - MD5: 92b1a1a78f1e351e1efcfb8d2309b898 Gibbs energy for the antiphase boundary in the (100) plane
111APBE.dat Oct 8, 2024 - Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials Fixed Field Text Data - 11.5 KB - MD5: 51d3293ee858aaa402e050553509baa0 Gibbs energy for the antiphase boundary in the (111) plane
2delta-KWL-lammps.data Oct 8, 2024 - Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials Unknown - 198.8 MB - MD5: aa45860c7a894ea16585579865e1b804 This is the atomistic structure of 2delta-KWL, which can be directly used in LAMMPS calculations.

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 -

03_gsdmd_monomer_ecoli.tar.gz

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

Gzip Archive - 4.7 GB -

04_gsdmd_monomer_popc30chol.tar.gz

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

Gzip Archive - 724.1 MB -

05_7mer-arc_ecoli.tar.gz

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

Gzip Archive - 131.6 MB -

Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials

Oct 8, 2024 - PN 3-10

Xu, Xiang; Zhang, Xi; Bitzek, Erik; Schmauder, Siegfried; Grabowski, Blazej, 2024, "Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials", https://doi.org/10.18419/DARUS-4480, DaRUS, V1

Data for the manuscript "Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials", https://doi.org/10.1016/j.actamat.2024.120423. This data set contains: 1) the utilized moment-tensor-potentials (MTP) and the corresponding training sets; 2) The atomistic structure of 2delta Kear-Wilsdor...

100APBE.dat

Oct 8, 2024 - Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials

Fixed Field Text Data - 11.5 KB -

Gibbs energy for the antiphase boundary in the (100) plane

111APBE.dat

Oct 8, 2024 - Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials

Fixed Field Text Data - 11.5 KB -

Gibbs energy for the antiphase boundary in the (111) plane

2delta-KWL-lammps.data

Oct 8, 2024 - Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials

Unknown - 198.8 MB -

This is the atomistic structure of 2delta-KWL, which can be directly used in LAMMPS calculations.

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