I seek to address biochemical questions of medical importance using computational methods. My work primarily focuses on the use of molecular dynamics to study the thermodynamics of biomolecules, particularly proteins. My preferred methodology is to use enhanced sampling algorithms, such as replica-exchange, with molecular dynamics simulations. I also endeavor to explore novel methodologies, focusing on machine learning, which will improve the study of biomolecular mechanisms and enhance the field of computational science. The systems I study include amyloidogenic peptides, such as Aβ peptides involved in Alzheimer’s disease, and antimicrobial peptides.

Recent Publications

Binding of Venezuelan equine encephalitis virus inhibitors to importin-α receptors explored with all-atom replica exchange molecular dynamics

Lysine acetylation changes the mechanism of Aβ25-35 peptide binding and dimerization in the DMPC bilayer.

De novo transmembrane aggregation of Aβ10-40 peptides in anionic lipid bilayer.

All Publications