Deep Machine Learning for Protein Structure Prediction, Protein-Ligand Binding Scoring Function
We will cover 1) Novel LISF scoring function for rapid and accurate protein-ligand protein-protein binding affinity prediction and protein structure prediction; 2) High-throughput virtual screening for lead discovery, lead optimization and drug discovery. 3) Protein design. Students participating in this project will broaden their skills in developing algorithms and software supporting a range of scientific endeavors on classical and other advanced computing architectures. Students participating in this project must have taken a graduate level course in computational chemistry and proficient in python.
Keywords: Excited-state dynamics, fragment-based quantum chemistry method, green fluorescent protein