Inward-open structure and functional analysis of a Zn2+-transporting P-type ATPase illuminate ion uptake and regulation principles

This repository contains the input files required to reproduce the molecular dynamics (MD) simulations performed for the study "Inward-open structure and functional analysis of a Zn²⁺-transporting P-type ATPase illuminate ion uptake and regulation principles." The repository is organized into two directories, wild_type and mutant corresponding to the wild-type and mutant systems, respectively. Each directory contains the simulation input files, the SLURM job submission script, and the final PDB structure (last simulation frame) of each replica. In addition, the wild_type directory contains the centroid structure used for the simulations presented in Figure 4D.