ykkC-I Riboswitch Aptamer Domain Requires an Interplay Between Metal Triad and Cationic Ligand: Insights into Metal Ion-Induced Allostery from Molecular Dynamics Simulations

Data deposition for "ykkC-I Riboswitch Function Requires an Interplay Between Metal Triad and Cationic Ligand: Insights into Metal Ion-Induced Allostery from Molecular Dynamics Simulations". Data includes parameters for ligand and Mg2+ ion used in AMBER molecular dynamics simulations, initial structures of GRA systems, Principal Component (PC) analysis movies and scripts to generate free energy landscape and PC scatter plots.