1 to 10 of 15 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 14, 2023 - Materials Design
Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]
Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentia... |
May 12, 2023 - Materials Design
Forslund, Axel; Jung, Jong Hyun; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals", https://doi.org/10.18419/darus-3339, DaRUS, V1
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). This data set contains - the training sets (VAS... |
Mar 14, 2023 - MD Simulations
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... |
Jan 11, 2023 - Materials Design
Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/darus-3239, DaRUS, V1
Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low mom... |
Oct 28, 2022 - ThermoML
Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Self-diffusion coefficients of simulated aqueous glycerol mixtures", https://doi.org/10.18419/darus-3115, DaRUS, V1
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi... |
Oct 28, 2022 - ThermoML
Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Densities of simulated aqueous methanol mixtures", https://doi.org/10.18419/darus-3112, DaRUS, V1
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi... |
Oct 28, 2022 - ThermoML
Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Self-diffusion coefficients of simulated aqueous methanol mixtures", https://doi.org/10.18419/darus-3114, DaRUS, V1
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi... |