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Data Generation: Analysis Data Generation: Simulation Deposit Date: 2022

1 to 7 of 7 Results

Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' 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...
Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks" 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...
Additional data related to Khella et al.: The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36 trimethylation 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...
Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - microfluidics samples Oct 21, 2022 - C-X2 Hommel, Johannes; Weinhardt, Felix, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - microfluidics samples", https://doi.org/10.18419/darus-2791, DaRUS, V1 Content: This dataset includes processed data from two experiments on enzymatically induced carbonate precipitation (2D1 and 2D2), whose raw data is already published in https://doi.org/10.18419/darus-1799 (there named Quasi-2D-1 and Quasi-2D-2). This dataset contains in detail:...
Additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase towards a designed super-substrate peptide Aug 15, 2022 - MD Simulations Jeltsch, Albert; Schnee, Philipp; Pleiss, Jürgen, 2022, "Additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase towards a designed super-substrate peptide", https://doi.org/10.18419/darus-2508, DaRUS, V2 This data collection contains additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase towards a designed super-substrate peptide. This includes MD simulations code and analysis scripts. The us...
Replication data for: "Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts" 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...
Python scripts related to MD simulations in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant changes of flanking sequence effects" Feb 1, 2022 - MD Simulations Jeltsch, Albert; Schnee, Philipp; Pleiss, Jürgen, 2022, "Python scripts related to MD simulations in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant changes of flanking sequence effects"", https://doi.org/10.18419/darus-2463, DaRUS, V1 Python scripts used for the Molecular Dynamics Simulation presented in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant changes of flanking sequence effects"

Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

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...

Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"

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...

Additional data related to Khella et al.: The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36 trimethylation

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...

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - microfluidics samples

Oct 21, 2022 - C-X2

Hommel, Johannes; Weinhardt, Felix, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - microfluidics samples", https://doi.org/10.18419/darus-2791, DaRUS, V1

Content: This dataset includes processed data from two experiments on enzymatically induced carbonate precipitation (2D1 and 2D2), whose raw data is already published in https://doi.org/10.18419/darus-1799 (there named Quasi-2D-1 and Quasi-2D-2). This dataset contains in detail:...

Additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase towards a designed super-substrate peptide

Aug 15, 2022 - MD Simulations

Jeltsch, Albert; Schnee, Philipp; Pleiss, Jürgen, 2022, "Additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase towards a designed super-substrate peptide", https://doi.org/10.18419/darus-2508, DaRUS, V2

This data collection contains additional data related to Schnee et al.: Mechanistic basis of the increased methylation activity of the SETD2 protein lysine methyltransferase towards a designed super-substrate peptide. This includes MD simulations code and analysis scripts. The us...

Replication data for: "Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts"

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...

Python scripts related to MD simulations in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant changes of flanking sequence effects"

Feb 1, 2022 - MD Simulations

Jeltsch, Albert; Schnee, Philipp; Pleiss, Jürgen, 2022, "Python scripts related to MD simulations in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant changes of flanking sequence effects"", https://doi.org/10.18419/darus-2463, DaRUS, V1

Python scripts used for the Molecular Dynamics Simulation presented in "Preferential interaction of DNMT3A subunits containing the R882H cancer mutation leads to dominant changes of flanking sequence effects"

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