ABSTRACT
Department of Computer Science, University of Illinois at Urbana-Champaign
Abhinav Bhatele
Department of Computer Science, University of Illinois at Urbana-Champaign
The structure and function of biomolecular machines are the foundation on which living systems are built. Genetic sequences stored as DNA translate into chains of amino acids that fold spontaneously into proteins that catalyze chains of reactions in the delicate balance of activity in living cells. Interactions with water, ions, and ligands enable and disable functions with the twist of a helix or rotation of a side chain. The fine machinery of life at the molecular scale is observed clearly only when frozen in crystals, leaving the exact mechanisms in doubt. One can, however, employ molecular dynamics simulations to reveal the molecular dance of life in full detail. Unfortunately, the stage provided is small and the songs are brief. Thus, we turn to petascale parallel computers to expand these horizons.
