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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... |
MPEG-4 Video - 7.9 MB -
MD5: bc370cb514eda10a067eaff28bc80a26
Formation of hairpin conformation of ssK36 peptide. The movie shows an MD simulation of the ssK36 peptide in solution and its formation of a hairpin conformation. |
MPEG-4 Video - 15.2 MB -
MD5: bc3201d5df0f95885e3c4c14f73bc92a
Representative sMD simulation without repulsive force. The movie shows the ssK36 peptide approaching SETD2 in a hairpin conformation and afterwards successfully establishing a TS-like structure. |
MPEG-4 Video - 16.3 MB -
MD5: 72b0b55bd9fdecbca087667e52ff69c7
Representative sMD with repulsive force. The movie shows the H3K36 peptide approaching SETD2 in an extended conformation. Afterwards, it fails to establish a transition-state like structure. |
MPEG-4 Video - 20.0 MB -
MD5: b86d4c5b5dd1809e83e12116fd8b8b66
Representative sMD without repulsive force showing peptide unfolding during the binding process. The ssK36 peptide enters the SETD2 binding cleft in a hairpin conformation and afterwards unfolds into an extended structure similarly as the structure observed in the crystal structu... |
MS Excel Spreadsheet - 572.3 KB -
MD5: b0809a96189ad4f9d583abeffe0955f4
Data presented in the manuscript. |
Plain Text - 2.0 KB -
MD5: b0a2caadbfb0c6ae3e16e468810d8c2e
Follow-up python script for "Analysis_Contact_Maps.py" |
Plain Text - 8.1 KB -
MD5: 7bf709c86e3e19e740e6f74ca723efa6
Python script to analyse the contacts of a trajectory (needs follow up script "Analysis_Contact_Maps_Analysis.py"). |
Plain Text - 6.0 KB -
MD5: 083105216742702a9cd08fca114b8106
Python script to analyse the unfolding behavior of a peptide in a sMD simulation. |
Plain Text - 7.1 KB -
MD5: be9e0a85075a865bc8c8b9fab8f9f8bb
Python script to analyse the correlation of RMSD and C-to-N-terminal distance of a trajectory. Intentionally used for sMD. (optional script) |