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