N-glycosylation of Trypanosoma congolense trans-sialidase modulates enzymatic activity

New in version 3: Elongated trajectories for MD simulations of TconTS1 variants in complex with 3'SL as substrate. Revised MALDI-TOF data with raw spectra lists (including m/z, intensity and S/N) for all samples in Excel files.

Directory for raw data files, as well as for files from molecular dynamics simulation of our publication "N-glycosylation of Trypanosoma congolense trans-sialidase modulates enzymatic activity"

This archive contains two zip files, for raw data of MALDI-TOF mass spectrometry and for circular dichroism experiments. They contain subfolders for the different experiments performed.

Additionally, all structure (.gro/.pdb) and trajectory files (.xtc) of molecular dynamics simulation for different TconTS variants, with and without substrates are deposited here in GROMACS format. 

Plumed scripts used for calculation of MD parameters are given here, too. 

A jupyter-notebook was designed, from which all plumed scripts can be run, using the trajectories stored in this archive, producing COLVAR files for each simulation. Furthermore, the jupyter-notebook also includes most commands to generate figures, which are used in the publication. Data from different experiments are stored in text files, which are read by the juypter-notebook in order to create the figures.