Graduate Research

A new alchemical free energy methods that combines expanded ensemble and Hamiltonian replica exchange to solve the limitations of both.

A new advanced sampling method that allows enhanced configurational sampling in alchemical free energy calculations.

A screening method for assessing the proteolytic stability and dimerization propensity of O-glycosylated insulin using molecular dynamics.

In this internal project within the Shirts Research Group, we improved physical_validation, which is a Python package for testing the physical validity of molecular simulations.