Raw Simulation Data for Paper "Microsecond Molecular Dynamics Simulations of an Alpha-Bungarotoxin Peptide Ligand"

Output from molecular dynamics simulations of the peptide ligand from PDB structure 1HAA when bound and unbound to the alpha-Bungarotoxin protein. Simulations were run using OpenMM with the Amber 14 protein and TIP3P water forcefields. Simulation parameters: 300 K temperature, 1 bar of pressure, 1/ps damping, 2 fs timestep, non-bonded cutoff of 10 A, h-bond constraints, and particle-mesh ewald. The LangevinMiddle integrator and MonteCarloBarostat were used. The simulations were equilibrated in the NVT ensemble (no barostat) for 10 ns and then NPT ensemble for 10 ns.