A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

Containes input data   for MD simulations of 3 HSP90- small compound complexes from the paper

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories" from Daria B. Kokh, Bernd Doser , Stefan Richter , Fabian Ormersbach , Xingyi Cheng, Rebecca C. Wade, publishe in J. Chem. Phys. 153, 125102 (2020); https://doi.org/10.1063/5.0019088

• ref.pdb - structure of the complex in PDB format
• ref.prmtop - topology file in AMBER
• ref-equal-NTP.pdb  - structure  after NTP equilibration 
• ref-equal-NTP.rst7  - coordinates  after NTP equilibration
• ref-equal-NTP.crd  - coordinates  after NTP equilibration 
• gromacs.gro - coordinates in Gromacs format (after NTP equalibration)
• gromacs.top - Gromacs topology