1 to 10 of 107 Results
Jun 11, 2024 - Molecular Simulation
Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1
This data set 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 dou... |
Jun 4, 2024 - MSCA MC-FMP-ECAT-894082
Singha Hazari, Arijit; Chandra, Shubhadeep; Song, Qian; Hunger, David; Neuman, Nicolas; van Slageren, Joris; Klemm, Elias; Sarkar, Biprajit; Kar, Sanjib, 2024, "Electrocatalytic proton reduction: Metal based fused diporphyrins with proton relays for efficient catalysis", https://doi.org/10.18419/darus-3360, DaRUS, V1
This project deals with the use of metal-based fused diporphyrins as electrocatalysts for HER reduction. The objectives of the proposed work are as follows: Synthesis of metal complexes (Cu, Ni) of substituted free base monoporphyrin derivatives bearing hydrophilic groups at the... |
Jun 4, 2024 - SFB 1333 A7 - Sottmann group, IPC
Abitaev, Karina; Qawasmi, Yaseen; Atanasova, Petia; Dargel, Carina; Hellweg, Thomas; Sottmann, Thomas, 2024, "Data for 'Adjustable polystyrene nanoparticle templates for the production of mesoporous foams and ZnO inverse opals'", https://doi.org/10.18419/darus-1318, DaRUS, V1, UNF:6:/IY2+trZ//ZuAD6JQ/aUHQ== [fileUNF]
All processed data files of the journal article "Adjustable polystyrene nanoparticle templates for the production of mesoporous foams and ZnO inverse opals" from the Sottmann group. |
May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi... |
Apr 23, 2024 - Simulation input scripts to study Transport of Water In Soft confinemenT (TWIST)
Schlaich, Alexander, 2024, "Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials", https://doi.org/10.18419/darus-3966, DaRUS, V1
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding simulation and analysis files to setup the simulation systems (SETUP), perform the GCMC/MD simulations (ISOTHER... |
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... |
Jeltsch, Albert; Bashtrykov, Pavel; Dossmann, Leonie; Emperle, Max, 2024, "NGS data related to Dossmann et al.: Specific DNMT3C flanking sequence preferences facilitate methylation of young murine retrotransposons", https://doi.org/10.18419/darus-3386, DaRUS, V1
Cloning and site-directed mutagenesis The gene of the catalytic, C-terminal domain of murine DNMT3C (amino acid residues 439-740 of P0DOY1) was obtained in E. coli codon optimized form from IDT Integrated DNA Technologies. The gene fragment was cloned with the StrataClone PCR Clo... |
Mar 1, 2024 - A01: Molecular detail in fluid simulations: Density Functional Theory within component and momentum balances
Bursik, Benjamin; Eller, Johannes; Gross, Joachim, 2024, "Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data", https://doi.org/10.18419/darus-3756, DaRUS, V1, UNF:6:0QTV2eSt2s5RktyiTCTmAg== [fileUNF]
This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr... |
Feb 26, 2024 - Institute of Applied Analysis and Numerical Simulation
Nottoli, Michele; Herbst, Michael F.; Mikhalev, Aleksandr; Jha, Abhinav; Lipparini, Filippo; Stamm, Benjamin, 2024, "Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"", https://doi.org/10.18419/darus-4030, DaRUS, V1
Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins". |
Dec 15, 2023 - Dyballa Group
Dyballa, Michael, 2023, "Replication Data for: Influence of ZSM-5 Crystal Size on Methanol-to-Olefin (MTO) vs. Ethanol-to-Aromatics (ETA) Conversion", https://doi.org/10.18419/darus-3846, DaRUS, V1
Original data (Catalytic measurements, Characterization) of the journal article mentioned under related publications from the Dyballa group can be found here. See File Documentation.txt for a mapping between the figures of the publication and the files in the dataset. |
