Adam Duster

Biomolecular simulation has come of age over the past 30 years, and been used to solve many outstanding problems from the question of protein mechanism to viral capsid self-assembly. Here, I will give an overview of modeling techniques, and discuss the problems that they can (and can't) solve. Special emphasis will be placed on our group's research on adaptive partitioning quantummechanical/molecular-mechanical (AP QM/MM) methodology intothe broader context of these modeling strategies. I will conclude with our plans to use deep neural networks to accelerate computationally intensive calculations within AP QM/MM simulations.