Research and educational center funded by $10 million from Simons Foundation

Actin-binding proteins (red, cyan) organize F-actin polymers into rigid bundles (green). Scientists
The semiflexible polymer F-actin is the main component of the actin cytoskeleton, which is essential for cell division, motion and internal transport. Actin-binding proteins (red, cyan) organize F-actin polymers into rigid bundles (green). Scientists at NYU and the University of Chicago combined theory, computer modeling and experiment to predict and test how the mechanical properties of F-actin can contribute to the sorting of binding proteins into different cell regions. Image: Glen Hocky

New York University has established the Simons Center for Computational Physical Chemistry, funded by the Simons Foundation. The foundation, which supports discovery-driven research in the basic sciences, will fund the new center with $10 million over five years, with the possibility of renewal for an additional five years.

Theoretical chemistry has long played second fiddle to experimental chemistry. But thanks to advances in computation, the field is now poised to complement or even surpass what is achievable with modern experiments. As a result, the burgeoning field of computational physical chemistry has the potential to spur unprecedented advances in batteries, medicine, desalination, and even environmentally friendly insecticides.

“Computation has become an equal partner to experiment,” says Mark Tuckerman, professor of chemistry and mathematics and chair of the Department of Chemistry at NYU. “In just the last decade, we’ve seen the field advance to a point where it’s actually possible to predict with computational methods the outcome of an experiment before the experiment is done.”

The Simons Center for Computational Physical Chemistry presents a unique opportunity for the field, says Zlatko Bačić, professor of chemistry at NYU.

“There are not too many sources, especially not in theoretical areas, where you can get such generous support that can lift things to a new level,” says Bačić, who will serve as the center’s first director. “We’ll be able to pursue research that is maybe even a bit risky that we wouldn’t have the resources otherwise to pursue. That’s important if we want to reach a new level of understanding.”

Bačić and Tuckerman will be among the core faculty members at the new center along with NYU professors Glen Hocky, Stefano Martiniani, Tamar Schlick, and Yingkai Zhang as well as affiliates from other NYU Arts & Science departments and the Courant Institute of Mathematical Sciences.

The center aims to be a hub for computational physical chemistry that spans many disciplines—mathematics, physics, chemistry, biology, computer science. The interdisciplinary nature of the center is appropriate because chemistry itself is often called “the central science,” says Hocky.

“Chemistry sits between physics and biology,” he says. “Physical chemistry in particular seeks to develop from the core principles of physics an understanding of how molecules behave and interact in concert, giving rise to complex phenomena seen in materials science and biology.”

Catalyzing research in computational physical chemistry
The new center will bring physics-based approaches to chemistry problems in three broad areas: external control of living cells; sustainability in chemistry and materials science; and elucidating the quantum behavior of systems at interfaces and in confined spaces. Scientists at the center will also develop and refine computational and mathematical tools such as machine learning to spur further advancements.

The center’s core faculty members already have numerous lines of research underway within these areas and will continue with their projects while forging new collaborations. Hocky and his colleagues are working on controlling the behavior of living cells by changing the surrounding environment—for example, probing the behavior of molecules in bacterial membranes by mechanically stressing the cells. Those insights could help engineers develop bio-inspired materials or living systems with new functionalities. The researchers have shown that the same techniques can be applied in the pharmaceutical industry, where they can help determine the likelihood of drug failure and extend the shelf life of medications.

Other research projects aim to meet the growing demand for chemicals, materials, and energy. For instance, Tuckerman and others are using computational tools to develop better batteries that are less toxic to the environment. Other projects focus on improving insecticides—through studying their crystal structures—that can fight the spread of diseases carried by mosquitoes with less harm to the environment and innocent bystanders such as bees.

 Computational modeling elucidates the detailed electrochemical environment and chemical processes at play in the interior of an alkaline fuel cell.

Computational modeling elucidates the detailed electrochemical environment and chemical processes at play in the interior of an alkaline fuel cell. A clean energy future will need to include a variety of technologies. Alkaline fuel cells hold significant promise as massive energy conversion devices that do not require precious or crucial metals such as platinum and lithium. Scientists at NYU, the Technion in Israel, and the University of Calabria in Italy combined sophisticated quantum simulations and nuclear magnetic resonance experiments to reveal the complex mechanisms of ion transport in these devices under different operating conditions. These studies are uncovering the design principles by which new materials for such devices can be synthesized that will improve their performance and increase their chemical stability without raising associated costs.

Bačić and his colleagues are studying what happens along the surfaces of materials or in confined spaces such as the pores of fuel cells and water desalination membranes. While commonplace in materials science, predicting behavior across all scales is deceptively tricky.

Fostering collaboration and the next generation of scientists
The Simons Center for Computational Physical Chemistry also aims to be a positive force within the larger scientific community. The center will host workshops, provide visiting professorships, offer graduate student fellowships, and recruit postdoctoral fellows who are poised to become independent researchers. Unlike most academic environments, where postdocs are constrained within existing grants, the center will allow postdocs to chart their own course.

An essential cornerstone of the center’s plans is to foster excitement about science in students—from K-12 through graduate school—from underrepresented backgrounds. The center plans to run a summer program for high school students from diverse backgrounds aimed at introducing them to the field of computational physical chemistry.

“We want to see a scientific workforce that resembles how America looks,” Bačić says. “If we manage to kindle the curiosity of more people, especially from traditionally underrepresented groups, then we will have strengthened greatly the scientific and technological foundation of this country.”

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Rachel Harrison
Rachel Harrison
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