Set of 772 all-atom trajectories simulated from an unbound (apo) configuration of the human p56 -lck tyrosine kinase SH2 domain with its high-specificity phosphopeptide recognition substrate pYEEI
Molecular Dynamics Simulations (100 nanoseconds) of Tumor necrosis factor ligand superfamily member 13B (BAFF) in complex with belimumab at 313K (40°C). Includes PDB files obtained every 50 ns
This data contains the geometries, energies, frequency, solvent, and PES scan calculations. The files are compressed as tarballs.MD.tar.gz and warehouse.tar.gz contain preliminary data and test calcul
Incorporating pH into molecular dynamics simulations is vital for accurately capturing the fully coupled conformational, energetic, and protonation landscape of many systems. The constant-pH molecular
