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

Competitive binding of viral nuclear localization signal peptide and inhibitor ligands to importin-α nuclear transport protein

Binding and dimerization of PGLa peptides in anionic lipid bilayer studied by replica exchange molecular dynamics

Replica exchange with hybrid tempering efficiently samples PGLa peptide binding to anionic bilayer

All Publications