Solvation Free Energy Calculations with Quantum Mechanics / Molecular Mechanics and Machine Learning Models
Pan Zhang, Ph.D. candidate
Weitao Yang, advisor
Monday, October 15, 2018 - 1:30pm to 3:30pm
Location: French Family Science Center 3232
Avery, Meg

To explore chemical and biological systems using molecular dynamics (MD) with quantum mechanics / molecular mechanics (QM/MM) and machine learning (ML) models, how to identify new configurations on insufficiently sampled regions and how to efficiently update ML models on-the-fly during MD are both significant but still challenging. Additionally, how to improve classical QM/MM van der Waals interaction has not been studied thoroughly. Here we address these three questions for more accurate solvation free energy calculations. we will further apply the QM/MM ML models to calculate reduction potentials of metalloproteins and develop ML-based force fields for protein structure refinement.