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Excited-state Dynamics

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 

Mentors:  Kenneth M. Merz Jr, Professor of Chemistry, MSU; and Xiao He, Professor of Chemistry and Molecular Engineering, East China Normal University