This project, through implementation and use of a cyber tool, DAPLDS, that enables adaptive multi-scale modeling in a GC environment, will further knowledge of the atomic details of protein-ligand interactions and, by doing so, will accelerate the discovery of novel pharmaceuticals. The goals of the project are:

1. to explore the multi-scale nature of algorithmic adaptations in protein-ligand docking
2. to develop cyber infrastructures based on computational methods and models that efficiently accommodate these adaptations.