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Petascale Computing in the Biosciences - Simulating Entire Life Forms
Abstract

Living cells are made of atoms, which are organized into molecules and their hierarchical assemblies. Most lasting advances in our understanding of the building blocks of living systems (e.g. genes, proteins, and cell membranes) are based on atomic level structures and their resulting properties. Computing has played a key role in this understanding.

This lecture demonstrates how a description of life from atomic properties and pure physics is achievable today and may be described even better in the future with advances in microscopy, multi-scale theory, and petascale computing. Examples used in the lecture include the self-assembly of proteins and lipids; a virus simulation; swimming bacteria; and an atomic level description of a cellular organelle—the photosynthetic apparatus of purple bacteria. The lecture links current achievement in modeling technology and computational discovery with petascale era possibilities, demonstrating that the biosciences are ready for petascale computing.