1 to 10 of 12 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... |
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... |
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... |
Dec 22, 2023 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/darus-3642, DaRUS, V1
The simulation scripts and the simulation 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: compressed (tar) text... |
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... |
Sep 6, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, DaRUS, V1
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spect... |
Aug 2, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Maschita, Johannes; Banerjee, Tanmnay; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"", https://doi.org/10.18419/darus-2777, DaRUS, V1, UNF:6:JpoGE3mNSdR4fNCRgNQIxQ== [fileUNF]
Covalent organic frameworks (COFs) are an extensively studied class of porous materials, which distinguish themselves from other porous polymers in their crystallinity and high degree of modularity, enabling a wide range of applications. However, the established synthetic protoco... |
Jul 18, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Trenker, Stefan; Grunenberg, Lars; Banerjee, Tanmay; Savasci, Gökcen; Poller, Laura M.; Muggli, Katharina I. M.; Haase, Frederik; Ochsenfeld, Christian; Lotsch, Bettina, 2023, "Replication Data for: "A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation"", https://doi.org/10.18419/darus-2244, DaRUS, V1
Covalent organic frameworks (COFs) offer a number of key properties that predestine them to be used as heterogeneous photocatalysts, including intrinsic porosity, long-range order, and light absorption. Since COFs can be constructed from a practically unlimited library of organic... |
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... |
Jul 13, 2022 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Musso, Janis; Silva, Jordan De Jesus; Benedikter, Mathis; Groos, Jonas; Frey, Wolfgang; Coperet, Christophe; Buchmeiser, Michael, 2022, "Replication data for: "Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts"", https://doi.org/10.18419/darus-3013, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from the Buchmeiser group and the Copéret gropup can be found here. The data consist of: *Processed (mestrenova) and unprocessed (fid-files) NMR spectra of molecu... |
