A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories

1 code implementation • 19 Jun 2020 • Daria B. Kokha, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C. Wade

The combined implementation of RAMD and MD-IFP provides a computationally efficient and freely available workflow that can be applied to hundreds of compounds in a reasonable computational time and will facilitate the use of tauRAMD in drug design.