News

When one of the invited speakers for SC2003's plenary talks fell ill, conference organizers were fortunate to have quickly found an internationally-known scientist of equal stature to fit the bill for one of the conference's most prestigious talks. On November 20, in Phoenix, SDSC's Director of Integrative Computational Sciences, Kim Baldridge, gave a "State of the Field" talk on computational chemistry, entitled "Breaking Down Activation Barriers and Increasing Rates of Reaction for Scientific Discovery".

Speaking to an audience of over 1000 SC2003 attendees, Baldridge reviewed the past, present, and future of her area of research, computational chemistry, which covers both the details of molecular structures, properties and investigation of reaction processes, together with the enabling infrastructure needs of that science.

Explaining her way through a series of entertaining and colorful slides, Baldridge said the field of computational chemistry has a history that predates supercomputing as we know it today, dating back to our innate desire to know more about ourselves and to catalog our discoveries. She reviewed the work of early chemists, touching on the work of the historical figures of chemistry such as Carl Scheele, J. H. van 't Hoff, Michael Faraday, and John Dalton.

Baldridge then explained how the history of the electromechanical age began to intertwine with that of chemistry, and the types of problems that began to intrigue scientists at a theoretical, rather than solely experimental, level. Ultimately, this led to the emergence of computational chemistry as a field of its own in the mid-20th century and to the evolution of computational chemistry into "super" computational chemistry.

She said, with the development of increasingly powerful high performance resources and technologies-networks, processor, clusters, storage, grids, and cyberinfrastructure-that computational chemistry has transformed from a science about the structure of molecules to a science where researchers can prototype molecules, modeling how they function at their most intimate levels.

Current technology, developed through the research of computer scientists and engineers, has lowered the barriers encountered by computational chemists, reducing the energy required to pose and answer questions about the fundamental properties of nature. According to Baldridge, computational chemists are now challenged with the task of harnessing tera- and petaflops systems, which will allow for higher-resolution, higher-accuracy, and the ability to pose increasingly complex questions.

At the end of her plenary talk, Baldridge brought up a quote from famed naturalist and author John Burroughs, "-until science is mixed with emotion and appeals to the heart and imagination; it is like dead organic matter; and, when it is so mixed and so transformed, it is literature."