Revealing the mechanisms of biological machines through the computational microscope

Revealing the mechanisms of biological machines through the computational microscope

At the technological interface of chemistry, physics, biology, and computing, there exists the only scientific instrument capable of characterizing the conformational dynamics of macromolecules, and the functional properties they give rise to, at atomistic resolution. The computational microscope, realized through the application of supercomputers to perform all-atom molecular dynamics (MD) simulations, has emerged as a powerful tool to investigate the complex cellular machinery that supports life, as well as the pathogenic systems that threaten it. The Hadden Lab at UD leverages the computational microscope to study biological machines, including viruses and molecular motors. Enabled by high-performance computing, our million-atom simulations reveal structural and dynamical details that are inaccessible to experiments, allowing us to elucidate the mechanisms by which biological machines function. By developing a mechanistic understanding of these machines, we aim to identify strategies to inhibit their undesired functions (e.g., in viral infection) and prevent their dysfunction (e.g., in essential cellular processes), ultimately to treat disease.

Jodi Hadden-Perilla

More info about Jodi available at Hadden Lab.