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May 22, 2025 - MD Simulations
Jeltsch, Albert; Schnee, Philipp, 2025, "MD Simulations with PRDM9", https://doi.org/10.18419/DARUS-4567, DaRUS, V2
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
Python Source Code - 14.6 KB - MD5: 4e96dbf12d690fccfb42a03bb46b50ea
Python script for the production of MD simulations of PRDM9 complexed with a peptide
application/vnd.palm - 2.8 KB - MD5: 06725e1c633711c73ee4debdbd5d1498
PDB file of AdoMet cofactor
Python Source Code - 3.1 KB - MD5: 5372ebbaced32905de678aa61df0589f
Python script to analyse the SN2 transition state-like conformations in a MD trajectory.
Python Source Code - 4.5 KB - MD5: dc866effb0715ec46b6399e49ed330e7
Python script for the subsequent analysis of the contact maps analysin python script
Python Source Code - 8.3 KB - MD5: c2f250b0579f0ce221c2fb029085539f
Python script to analyse the contacts in a MD trajectory
application/vnd.palm - 220.6 KB - MD5: 62734a1811fb6c56b0a60c8138d055a3
PDB file for PRDM9 complexed with the 15 amino acid long H3K4 peptide
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