High Performance Computing on CRESCO Infrastructure research activities and results 2019

In the context of the SAMPL7 challenge, we computed, by means of a non-equilibrium (NE) alchemical technique, the standard binding free energy of two series of host-guest systems, involving as a host the Isaac's TrimerTrip, a Cucurbituril-like open cavitand, and the beta-Cyclodextrin derivatives designed by Gilson and coworkers. The adopted NE alchemy combines enhanced sampling molecular dynamics simulations with driven fast out-of-equilibrium alchemical trajectories to recover the free energy via NE theorems. Performances were good, confirming the reliability of the computational approach and exposing, in some cases, some important deficiencies of the GAFF2 non-polarizable force field.