Functional Calmodulin States are Selected from an Electrostatically Tuned Free Energy Landscape

Contents Conventional MD trajectories: Duplicate 1 μs conventional molecular dynamics (cMD) simulations for all systems. Metadynamics output files: PMF files and collective variable trajectory files obtained from duplicate metadynamics simulations were used to reconstruct the free-energy surfaces of calmodulin under different ionic strength and calcium-binding conditions. Conformer-based analyses: Unbiased cMD simulations initiated from conformers selected from metadynamics free-energy minima, together with the corresponding analysis outputs, including: Dihedral–distance analysis files Salt-bridge analysis files Radial distribution function (RDF) analysis files Associated trajectory files