1 to 10 of 41 Results
Beyer, David; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks", https://doi.org/10.18419/darus-2277, DaRUS, V2
Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks". In this work we use coarse-grained computer simulations to investi... |
Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/darus-1371, DaRUS, V1
All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced. |
Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files... |
May 18, 2022 - Biophysics Group
Wang, Shuo; Findeisen, Lukas; Leptihn, Sebastian; Wallace, Mark Ian; Hörning, Marcel; Nussberger, Stephan, 2022, "Data for: Correlation of mitochondrial TOM core complex stop-and-go and open-closed channel dynamics", https://doi.org/10.18419/darus-2158, DaRUS, V1, UNF:6:9dvSdn6uEaqFUk/rRvtwoA== [fileUNF]
The role of lateral diffusion of proteins in the membrane in the context of function has not been examined extensively. The data set addresses the relationship between protein lateral diffusion and channel activity of the general protein import pore of mitochondria (TOM-CC). Opti... |
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... |
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... |
Landsgesell, Jonas; Beyer, David; Hebbeker, Pascal; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution", https://doi.org/10.18419/darus-2237, DaRUS, V1, UNF:6:WWoVw/rOePmKZuTyIQul0A== [fileUNF]
Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution". In this work, we investigate the swelling properties of weak (pH-resp... |
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... |
Würth, Ines; Wigger, Maayen; Berlinger, Philipp, 2022, "Scanning wind lidar dataset from the alpha ventus wind farm", https://doi.org/10.18419/darus-2298, DaRUS, V1
In the nationally funded project ParkCast new methods for short-term power prediction for offshore wind farms will be developed, optimized and evaluated. The power forecasts focus on the time range up to 60 minutes with high temporal resolution. The aim is to significantly improv... |
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... |
