MD Simulations

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1 to 5 of 5 Results

MD Simulations with PRDM9 Apr 28, 2025 Jeltsch, Albert; Schnee, Philipp, 2025, "MD Simulations with PRDM9", https://doi.org/10.18419/DARUS-4567, DaRUS, V1 This data collection contains additional data related to Graf et al.: "Investigation and design of the dual specificity of the PRDM9 protein lysine methyltransferase". This includes: Modelled structures of PRDM9 bound to different peptides Source data of the results of the MD analysis MD simulations codes and analysis scripts
Additional data related to Weirich et al.: Discovery of new NSD2 non-histone substrates and design of a super-substrate Mar 28, 2024 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 simulations codes and analysis scripts
Additional data related to Khella et al.: The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36 trimethylation Mar 14, 2023 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 peptide complex Modelled structures of NSD2 bound to different peptides and...
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 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 usage of these Phyton scripts is further explained in the enclosed readm...
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 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"

MD Simulations with PRDM9

Apr 28, 2025

Jeltsch, Albert; Schnee, Philipp, 2025, "MD Simulations with PRDM9", https://doi.org/10.18419/DARUS-4567, DaRUS, V1

This data collection contains additional data related to Graf et al.: "Investigation and design of the dual specificity of the PRDM9 protein lysine methyltransferase". This includes: Modelled structures of PRDM9 bound to different peptides Source data of the results of the MD analysis MD simulations codes and analysis scripts

Additional data related to Weirich et al.: Discovery of new NSD2 non-histone substrates and design of a super-substrate

Mar 28, 2024

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 simulations codes and analysis scripts

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

Mar 14, 2023

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 peptide complex Modelled structures of NSD2 bound to different peptides and...

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

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 usage of these Phyton scripts is further explained in the enclosed readm...

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

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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