1 to 10 of 27 Results
Mar 28, 2024 - MD Simulations
Jeltsch, Albert; Schnee, Philipp; Pleiss, Jürgen; Weirich, Sara, 2024, "Additional data related to Weirich et al.: Discovery of new NSD2 non-histone substrates and design of a super-substrate", https://doi.org/10.18419/darus-3815, DaRUS, V1
This data collection contains additional data related to Weirich et al.: "Discovery of new NSD2 non-histone substrates and design of a super-substrate". This includes Modelled structures of NSD2 bound to different peptides Source data of the results of the MD analysis MD simulati... |
Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model
Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file. |
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are... |
Jeltsch, Albert; Schnee, Philipp; Saad, Mina; Weirich, Sara; Pleiss, Jürgen; Bashtrykov, Pavel, 2023, "Additional data related to Khella et al.: The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36 trimethylation", https://doi.org/10.18419/darus-3263, DaRUS, V1
This data collection contains additional data related to Khella et al.: "The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36 trimethylation". This includes Movie 1: Example of a successful docking of AdoMet to the NSD2 T1150A - H3K36me2 pepti... |
Mar 9, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/darus-3180, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and s... |
Mar 8, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/darus-3179, DaRUS, V1
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash s... |
Feb 20, 2023 - PN 6
Zaverkin, Viktor; Holzmüller, David; Bonfirraro, Luca; Kästner, Johannes, 2023, "Pre-trained and fine-tuned ANI models for: Transfer learning for chemically accurate interatomic neural network potentials", https://doi.org/10.18419/darus-3299, DaRUS, V1
Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the respective documentation and tutorials, can be found on GitLab. The data represents TensorFlow v2 checkpoint... |
Häußler, Max, 2023, "From raw data to kinetic parameters: an EnzymeML-based workflow for reproducible enzyme kinetics", https://doi.org/10.18419/darus-3337, DaRUS, V1
Master thesis in the form of a JupyterBook with the title: "From raw data to kinetic parameters: an EnzymeML-based workflow for reproducible enzyme kinetics" JupyterBook can be accessed via: https://haeussma.github.io/masterthesis/welcome.html Goal of the thesis was the developme... |
Nov 21, 2022 - SFB-TRR 161 D04 "Quantitative Aspects of Immersive Analytics for the Life Sciences"
Klein, Karsten; Garkov, Dimitar; Rütschlin, Sina; Böttcher, Thomas; Schreiber, Falk, 2022, "QSDB - a graphical Quorum Sensing Database: VANTED add-on source code", https://doi.org/10.18419/darus-3242, DaRUS, V1
The add-on had been designed for the VANTED framework and used to create QSDB Database's collection of clickable networks. Each network is laid out according to SBGN standards, showing quorum sensing and quorum quenching interactions between organisms and signaling molecules. Thi... |
Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation
Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of low column (sample 10)", https://doi.org/10.18419/darus-2908, DaRUS, V1, UNF:6:lD3UlWjZQRaGPURMuWejpw== [fileUNF]
This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia... |
