This repository contains the Jupyter Notebooks and input data to generate the plots found in "Characterizing glucokinase variant mechanisms using a multiplexed abundance assay" by Sarah Gersing, Thea K Schulze, Matteo Cagiada, Amelie Stein, Frederick P Roth, Kresten Lindorff-Larsen and Rasmus Hartmann-Petersen.
The preprinted paper can be found at https://doi.org/10.1101/2023.05.24.542036
Simulation data can be found at https://doi.org/10.17894/ucph.4e38c597-fae2-4654-a48a-8e714263c5a1
Content of directories in repository:
md_files/mdp_files/ contains mdp files used to run the MD simulations.
md_files/input_files/ contains MD simulation starting structures and scripts for generating system starting configurations for simulations based on these structures.
md_files/process_scripts/ contains the script used to processed raw trajectories prior to other analyses.
md_files/md_setup_example_1v4s_A173F/ contains example scripts for launching energy minimisation, equilibration and production runs.
md_files/analysis_scripts/ contains scripts used to calculate RMSDs, RMSFs and other trajectory observables reported in the paper.
