Graduate Student Seminar with Moses Chung on Application and Development of Physics-Based Intermolecular Potential

Molecular dynamics (MD) has emerged as an invaluable tool to better understand biomolecular interactions at the atomic scale. Although the many-body quantum mechanics of interacting molecules can be approximated by methods such as Hartree-Fock, DFT, and Coupled-Cluster methods, these methods are currently too slow for applications to large biomolecular systems such as proteins. Therefore, we distill quantum mechanical interactions as a set of classical equations, called “force fields”, that are computationally more efficient. In this talk, we will explore an application of molecular dynamics and new theoretical developments in the classical force fields.