A nepenthesin insert allosterically controls catalysis in the malaria parasite protease plasmepsin V

This repository contains scripts and notebooks which were used for post-processing the Molecular Dynamics runs and analyzing differences between the PMV variants.

Enjoy reading and please cite the preprint A nepenthesin insert allosterically controls catalysis in the malaria parasite protease plasmepsin V https://www.biorxiv.org/content/10.1101/2022.02.28.482356v1

Please find the transition probability matricies, trajectory assignments, and cluster centers used during this manuscript here: https://osf.io/5txud/?view_only=a951d6c9ef9941829618e1d30f585187