Imagine you are trying to bake a cake – but instead of actually baking it, you use a computer program to predict what will happen when you mix the ingredients and put them in the oven. What happens if you add more sugar? What if you cook your cake for less time than the recipe calls for? Running simulations to find out the results without wasting time or ingredients is a simple way of understanding how chemistry uses computational science – now a mainstay in science – but the atoms and molecules are the ingredients.
Molecular simulation helps scientists design new medicines by modeling how a drug might interact with cells or viruses. It helps them understand chemical reactions without ever needing to run an expensive experiment and can anticipate the properties of materials that have not yet been discovered. Scientists can also use computer simulations to test hypotheses and speed up discoveries.
One organization dedicated to advancing computational science is CECAM (Centre Européen de Calcul Atomique et Moléculaire), a European research organization founded in 1969. It has historically focused on computing in the physical sciences, but in the last decade has expanded in scope to bioinformatics and data science. Their primary role is to organize workshops and schools at their participating institutions – nodes – that are currently spread across 25 institutions in 14 countries, mostly in Europe. These meetings engage researchers worldwide, bringing in high-profile lectures that attract internationally-renowned speakers. CECAM also organizes core strategic activities, such as computational thinking in education, and open science and open-source initiatives.
"CECAM has played a hugely important role in my development," said David Limmer, Associate Professor of Chemistry at the College of Chemistry at UC Berkeley. "CECAM has about 30-50 workshops in a year and is great because it's accessible to both young and established scientists. It is a world-renowned institution that serves a broad community of researchers and students across computational sciences."
Since CECAM is primarily based in Europe, sharing its content with scientists around the world can be challenging. Currently, there are nodes in Israel, China, and Taiwan—and most recently, the University of Chicago announced the launch of the first U.S.-based node. But now, a second U.S. node will be established: here at UC Berkeley, beginning early next year.
"Professor Eran Rabani and I have been working with leadership over the last year and a half to bring this to life," said Limmer. "We have a lot of support across campus and from Lawrence Berkeley National Laboratory, including from Vice Chancellor of Research Kathy Yelick, Dean Doug Clark, and Associate Laboratory Director Jeff Neaton." Limmer will serve as the center's initial director.
In Limmer's original petition to the Vice Chancellor for Research to bring the node to UC Berkeley, he noted that the leading computational researchers he spoke with across campus had uniformly and strongly voiced their support for the endeavor. This included members from three distinct colleges including the College of Chemistry, the College of Engineering, and the College of Letters and Science, and across 10 different units and departments on campus and at the Berkeley Lab.
So what does it mean to bring CECAM to UC Berkeley?
To start, it builds on a 25-year-old tradition of the Berkeley Statistical Mechanics meeting – a weekend-long program initially started by David Chandler, a pillar of the physical chemistry scientific community, that draws speakers and participants from the best statistical mechanicians in the world, being run by Limmer himself in the last 5 years.
But beyond that is, of course, the establishment of a center with a director who would oversee workshop programming in computational sciences across disciplines on the Berkeley campus, unifying the current efforts in the physical, biological and data sciences. The workshops that the node would run would be accessible to Berkeley students, introducing them to a broad range of research topics from international experts, and would leverage CECAM's reputation and its ability to reach scientists worldwide. Limmer envisions 20-25 faculty members affiliated with the center with a board of directors of 7 made up of those from UC Berkeley and Lawrence Berkeley National Laboratory.
"At an even broader level, CECAM is an organization devoted to basic science," says Limmer. "Artificial intelligence, drug discovery, materials design – the organization helps teach students how to use a computer effectively to facilitate innovation in every field, which ultimately benefits us all."