Published December 20, 2024 | Version v1
Dataset Open

Input data for 'Identifying and Quantifying Membrane Interactions of the Protein Human cis-Prenyltransferase'

Description

This contains reduced data from an upcoming manscript investigating the behavior of human cis-prenyltransferase. The data is taken directly from the directory structure that contains both the simulation and analysis, with excluded trajectory files and velocity files to fit within the zenodo upload limit.
The tar command used to generate the tarball carboxysome.tar.gz containing the all-atom MD input:

tar -zcvf CPTsims.tar.gz --exclude="*BAK" --exclude="*#" --exclude="*xtc" --exclude="*gro" --exclude="*trr" --exclude="*js" --exclude="*[0-9].log" --exclude="*[0-9].out" --exclude="*old" --exclude="*dcd" --exclude="*tmp" --exclude="*xst" --exclude="*edr" --exclude="*state_prev.cpt" --exclude="*.o[0-9]*" --exclude="*.mp4" --exclude="*.svg" --exclude="*.png" --exclude="*.e" --exclude="*restart*" --exclude="substrateInsertion" --exclude="startingposes" --exclude="constrained" --exclude="unconstrained" --exclude="pre-extension" --exclude="membConstrained" --exclude="startA" --exclude="quickSubInsertion" --exclude="triple" --exclude="double" --exclude="synthLigand" --exclude="*.npy" --exclude="*.npz" --exclude="core.*" --exclude="S1S2extension" --exclude="longFEPextend" --exclude="quickFEPextend"  --exclude="*.tga" --exclude="*.ppm" --exclude="startN" --exclude="SMDinsertions" --exclude="*.vel" Simulations

Files

Files (31.0 GB)

Name Size Download all
md5:9f35c98dd65bebd8387a21f2f5bab5d5
31.0 GB Download

Additional details

Dates

Available
2024-12

Software

Programming language
Python, Tcl, Shell