Project Descritpion

DAPLDS or Dynamically Adaptive Protein-Ligand Docking System is a project that involves collaboration among the University of Texas - El Paso, The Scripps Research Institute (TSRI), and the University of California - Berkeley. 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.