New architectures for a new biology

Summary form only given. Some of the most important outstanding questions in the fields of biology, chemistry, and medicine remain unsolved as a result of our limited understanding of the structure, behavior and interaction of biologically significant molecules. The laws of physics that determine the form and function of these biomolecules are well understood. Current technology, however, does not allow us to simulate the effect of these laws with sufficient accuracy, and for a sufficient period of time, to answer many of the questions that biologists, biochemists, and biomedical researchers are most anxious to answer. This talk describes the current state of the art in biomolecular simulation and explores the potential role of high-performance computing technologies in extending current capabilities. Efforts within our own lab to develop novel architectures and algorithms to accelerate molecular dynamics simulations by several orders of magnitude would be described, along with work by other researchers pursuing alternative approaches. If such efforts ultimately prove successful, one might imagine the emergence of an entirely new paradigm in which computational experiments take their place alongside those conducted in "wet" laboratories as central tools in the quest to understand living organisms at a molecular level, and to develop safe, effective, precisely targeted medicines capable of relieving suffering and saving human lives.