Data set for validation of a Python script for computation of Protein-Ligand Interaction Fingerprints

Data set for for validation of the Protein-Ligand Interaction Finger prints, which includes examples of protein structures (original PDB and equilibrated) and molecular dynamics trajectories (equilibration and ligand dissociation generated using Random Acceleration MD simulations, RAMD) <pre><code>2YKI - protein-ligand complex , PDB ID 2YKI - 2yki_MOE.pdb complex with hydrogen added and energy minimized using MOE software (https://www.chemcomp.com/) - ligand_2yki_MOE.mol2 and ligand_2yki_MOE.pdb - ligand structure with hydrogens prepered by MOE software (https://www.chemcomp.com/) 6EI5 - MD trajectory of the protein-ligand complex generated from PDB ID 6EI5 - ref-min.pdb minimized structure - ref.prmtop topology file - moe.mol2 - ligand structure in mol2 format - amber2namd2.dcd generated MD trajectory The rest of the files contains data obtained from simulation of the complex of GPCR muscarinic receptor M2 (PDB ID:4MQT; immersed in a mixed membrane: 50% CHL, 30% POPC, 20% POPE) with a small molecule agonist iperoxo. - IXO.pdb and moe.mol2 - PDBand MOL2 structure of iperoxo - AMBER_eq.tar.gz - structure of the equilibrated complex generated using AMBER software - NAMD_eq.tar.gz - two equilibration trajectories in dcd format generated using NAMD software - RAMD_eq.tar.gz - dissociation tarjectoris of iprtoxo from the M2 protein generated from the last snapshot of two NAMD equilibration trajectories (for each case 2 RAMD dissociaiton trajectories are available) </code></pre>