MD_Simulations_Molecular_mechanisms_of_inorganic-phosphate_release_from_the_core_and_barbed_end_of_actin_filaments

This repository contains the models, protocols, datasets and Jupyter notebooks to reproduce the computational experiments in the paper:

"Molecular mechanisms of inorganic-phosphate release from the core and
barbed end of actin filaments"

by W. Oosterheert, F.E.C Blanc, A. Roy, A. Belyy,  M.B. Sanders,, O. Hofnagel, G. Hummer, P. Bieling, S. Raunser