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

Combining molecular dynamics and machine learning to predict drug resistance causing variants of BRAF in colorectal cancer.

Binding of antimicrobial peptide indolicidin to DMPC bilayer using replica-exchange molecular dynamics.

The decameric repeat (DR) of PSGL-1 functions as a basic antiviral unit in restricting HIV-1 infectivity.

All Publications