In the Anderson Research Group we utilize a combination of computational approaches (Quantum Mechanical (QM) calculations and all-atom Molecular Dynamics (aaMD) simulations) to investigate systems with atomistic resolution at micro-second time scales to parse out the energetic origins of experimental observables. Current studies include:

Developing a Non-Bonded Model for Transition Metals:   Aβ plaques are hypothesized to be the origins of Alzheimer's disease. Copper (II) causes Aβ to misfold and significantly increases the rate of Aβ aggregation. While computational studies are ideally suited to study such systems, force fields which accurately reproduce a transition metals' dynamic coordination environment remain unachieved in current aaMD simulations. The Anderson group is developing a model for copper (II) using a novel method. This work will provide the foundation towards the parameterization of additional transition metals and further provide an accurate copper (II) model to study metalloproteins such as Aβ using aaMD.

Describing the Entropy of Various Per- and Polyfluoroalkyl Substances (PFASs):  Current methods for cleaning PFAS contaminated water results in the creation of a significant amount of waste. Disposal from these waste streams at the industrial level involves incineration. Incomplete thermal treatment may lead to emission of potentially toxic products necessitating an understanding of the thermal decomposition pathways, mechanism, and kinetics of PFASs. In collaboration with researchers from Colorado State University, the Anderson group is investigating the entropic impacts of PFASs on granular activated carbon. Various PFASs interacting with the surface of a graphene sheet will be simulated using aaMD and form the basis of subsequent analyses and experiments aimed at describing the free energy complexities of these systems.