PN 3

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

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301 to 310 of 1,102 Results

topol.top Nov 25, 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 Unknown - 2.5 KB - MD5: 49a86a20913a9a9b94018c17b22914fa
topol.top Nov 25, 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 Unknown - 2.2 KB - MD5: 3e3a75b614f07da45d8f0fcac832109b
topol.top Nov 25, 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 Unknown - 2.2 KB - MD5: 2bea99dd255d2f21267b525efcd8bc0e
topol.top Nov 25, 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 Unknown - 2.2 KB - MD5: ee13d279581149af78e2f02322bfe0e4
topol.top Nov 25, 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 Unknown - 2.5 KB - MD5: 19003ec06798e0246b011672fb81fac3
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...
charmm36-jul2017.tar.gz Sep 9, 2025 - Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF" Gzip Archive - 602.5 KB - MD5: 16e479102c1163f7568dbe5333c35863
M4C_tetra.tar.gz Sep 9, 2025 - Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF" Gzip Archive - 3.4 GB - MD5: 20bb7ba8f2e6715f40dc5a012f44cf93 simulation files and results of the mutated tetrameric GlpF protein
wt_tetra.tar.gz Sep 9, 2025 - Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF" Gzip Archive - 3.4 GB - MD5: 6b2ec643c05b804388672956c6496c46 simulation files and results of the wild-type tetrameric GlpF
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...

topol.top

Nov 25, 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

Unknown - 2.5 KB -

topol.top

Nov 25, 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

Unknown - 2.2 KB -

topol.top

Nov 25, 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

Unknown - 2.2 KB -

topol.top

Nov 25, 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

Unknown - 2.2 KB -

topol.top

Nov 25, 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

Unknown - 2.5 KB -

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...

charmm36-jul2017.tar.gz

Sep 9, 2025 - Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF"

Gzip Archive - 602.5 KB -

M4C_tetra.tar.gz

Sep 9, 2025 - Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF"

Gzip Archive - 3.4 GB -

simulation files and results of the mutated tetrameric GlpF protein

wt_tetra.tar.gz

Sep 9, 2025 - Supplementary Data to: "Cysteine-mediated structural stabilization of the tetrameric GlpF"

Gzip Archive - 3.4 GB -

simulation files and results of the wild-type tetrameric GlpF

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...

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