Electrostatic-driven Inhibition of PP1 phosphatase activity through SCRIB

This dataset contains molecular dynamics (MD) simulation data for four protein phosphatase 1 (PP1) systems: PP1 (apo) PP1–SCRIB complex PP1 bound to phosphopeptide PP1–SCRIB complex bound to phosphopeptide Each system was simulated for 1 μs (1000 ns) in four independent replicas using the GROMACS 2024.2 software package, Amber19SB force field for proteins and the TIP3P water model. Each system folder contains four replica subdirectories and each replica includes: topol.top – Topology parameters md.tpr – Input run file for the replica md_dt500ps.xtc – MD trajectory with coordinates saved every 500 ps