Protein-Ligand Interaction Simulations and Analysis

PI Name: 
T. Andrew Binkowski
PI Email: 
abinkowski@anl.gov
Institution: 
Argonne National Laboratory
Allocation Program: 
INCITE
Allocation Hours at ALCF: 
20,000,000
Year: 
2011
Research Domain: 
Biological Sciences

Improvement in predicting the ability of small molecules to bind to proteins can further basic knowledge in human health and holds the promise for improved processes in drug discovery. By combining binding receptor comparisons, high- throughput docking experiments and binding free energy simulations, we will introduce a global scale analysis for protein-ligand binding interactions with applications in discovery research.