1 to 10 of 45 Results
Feb 14, 2022 - Usability and Sustainability of Simulation Software
Simonis, Frédéric; Davis, Kyle; Uekermann, Benjamin, 2022, "Test Setup of Turbine Blade Data Mapping", https://doi.org/10.18419/darus-2491, DaRUS, V1, UNF:6:9SbHetN1EMzpQrXWO5FEeA== [fileUNF]
Input data, scripts, and results of the data mapping tests of section 2.2 of "Chourdakis et al., preCICE v2 - A Sustainable and User-Friendly Coupling Library, 2022". |
Feb 15, 2022 - EnzymeML at work
Lagerman, Colton, 2022, "Synthesis and Hydrolysis of Cephalexin", https://doi.org/10.18419/darus-2468, DaRUS, V1
Investigated was the synthesis and hydrolysis of cephalexin, and the hydrolysis of phenylglycine methyl ester by an amino ester hydrolase. The concentrations of all reactants over time were measured, for four different initial concentrations of cephalexin and phenylglycine methyl... |
Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/darus-2996, DaRUS, V2
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and... |
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/darus-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset... |
Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/darus-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF]
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mention... |
Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/darus-2109, DaRUS, V1
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental... |
Mar 23, 2022Projects without PN Affiliation
This is a benchmark suite of PDE simulations comprising data for testing the performance of novel simulation or emulation methods against classical simulations. |
Oct 26, 2022 - Modeling Strategies for Gas migration in Subsurface
Banerjee, Ishani; Walter, Peter, 2022, "Replication Data for: The Method of Forced Probabilities: a Computation Trick for Bayesian Model Evidence", https://doi.org/10.18419/darus-2815, DaRUS, V1
This dataset contains the codes used for implementing the method of forced probabilities of the manuscript: The Method of Forced Probabilities: A Computation Trick for Bayesian Model Evidence. Here, one can find the codes of implementation of the trick on stochastic invasion perc... |
Davis, Kyle; Schulte, Miriam, 2022, "Replication Data for: Radial basis function interpolation with partition of unity for PyRBF", https://doi.org/10.18419/darus-3183, DaRUS, V1, UNF:6:n9rIOI84ZodNZYhB8p26GQ== [fileUNF]
The dataset provides the PyRBF python code to perform partition of unity radial basis function interpolation. This includes all meshes in VTK format and a post processing folder to generate the figures from provided results. The README provides further instructions. All software... |
Nov 2, 2022 - PN 5-6
Praditia, Timothy; Karlbauer, Matthias; Otte, Sebastian; Oladyshkin, Sergey; Butz, Martin V.; Nowak, Wolfgang, 2022, "Replication Data for: Learning Groundwater Contaminant Diffusion-Sorption Processes with a Finite Volume Neural Network", https://doi.org/10.18419/darus-3249, DaRUS, V1
This dataset contains diffusion-sorption data, generated with numerical simulation based on three different sorption isotherms, namely the linear, Freundlich, and Langmuir isotherms. This dataset is used to train, validate, and test all the deep learning models that are used in t... |
