Fig. 4From: High-throughput binding affinity calculations at extreme scalesESMACS-EnTK-RP Integration. Integration between ESMACS and EnTK. Numbers indicate the temporal sequence of execution. The database (DB) of RADICAL-Pilot (RP) can be deployed on any host reachable from the resources. RP pushes compute units (CU) to DB and pulls them for executionBack to article page