Molecular Dynamics Simulations Data: Isoform-Specific Conformational Dynamics in PA28 Define Alternative Allosteric Regulations of the Human 20S Proteasome

This repository contains the input files and simulation trajectories supporting the study on how isoform-specific conformational dynamics of the PA28 activator (αβ and γ isoforms) modulate the allosteric regulation of the human 20S proteasome. By combining all-atom Molecular Dynamics (MD) simulations with conformational analysis, this dataset provides structural insights into the differential gating mechanisms, interfacial binding dynamics, and long-range allosteric pathways triggered by PA28 isoforms upon complexation with the 20S core particle.