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.