1 to 10 of 35 Results
Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub... |
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... |
Jan 17, 2023 - PN 7-6
Rodegast, Philipp; Maier, Steffen; Kneifl, Jonas; Fehr, Jörg, 2023, "Simulation Data from Motorcycle Sensors in Operational and Crash Scenarios", https://doi.org/10.18419/darus-3301, DaRUS, V1, UNF:6:rnJlYpzgwi2nYAtNG7jBtA== [fileUNF]
This dataset provides time-dependent simulation results from high-fidelity motorcycle body crash scenarios. The set contains the angular as well as linear positions, velocities, and accelerations of different parts of the motorcycle. In addition, force and contact sensor signals... |
Potyka, Johanna; Schulte, Kathrin, 2023, "Setups for and Outcomes of Immiscible Liquid Droplet Collision Simulations", https://doi.org/10.18419/darus-3557, DaRUS, V3, UNF:6:qeJBCuC11BIa6WGzldHxhw== [fileUNF]
Tabulated data of the setups and outcomes of the immiscible liquid and single liquid droplet collisions for the publication Johanna Potyka, Kathrin Schulte: A volume of fluid method for three dimensional direct numerical simulations of immiscible droplet collisions, International... |
Keim, Leon; Class, Holger, 2024, "Replication Data for: Rayleigh invariance allows the estimation of effective CO2 fluxes due to convective dissolution into water-filled fractures", https://doi.org/10.18419/darus-4143, DaRUS, V1
This dataset features both data and code related to the research article titled "Rayleigh Invariance Enables Estimation of Effective CO2 Fluxes Resulting from Convective Dissolution in Water-Filled Fractures." It includes raw data packaged in tarball format, including Python scri... |
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... |
Rettberg, Johannes; Wittwar, Dominik; Buchfink, Patrick; Brauchler, Alexander; Ziegler, Pascal; Fehr, Jörg; Haasdonk, Bernard, 2023, "Replication Data for: Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar", https://doi.org/10.18419/darus-3248, DaRUS, V1
This dataset includes the system matrices in velocity formulation and a parallel coordinates plot of the sensitivity analysis from the paper titled "Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar". The sy... |
