Responsibilities include:

• Computed high-throughput screens on supercomputer to triage ligands for drug discovery using molecular dynamics simulations, free energy perturbation, and other associated tools
• Conducted investigations into nucleic acid-protein interactions in systems like CRISPR-Cas9 through long-timescale, large-scale molecular dynamics simulations
• Advised by Dr. Qi Wang

Responsibilities include:

• Developed modeling pipeline for transmembrane and membrane-embedded proteins that act as a biological wire to create self-regenerating batteries from iron
• Managed team of undergrads to design molecular binding interfaces for protein purifications