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What if chemists were able to speed up the creation of new medications using computer-simulated experiments? Or foster lab processes with fewer environmental impacts? 

Those goals may be within reach for Assistant Professor of Chemistry and Biochemistry Shuming Chen. In her lab, Chen uses computational chemistry to simulate chemical reactions without even picking up a test tube. Harnessing the computing power available through 91ֱ��’s supercomputing cluster, she creates virtual experiments that in the past required extensive laboratory testing.

In recognition of this work, the National Science Foundation (NSF) recently awarded Chen a $550,000 CAREER grant for the project “Understanding and Directing Selectivity in Functionalizations of Strong Covalent Bonds Utilizing Coordination-Sphere Effects.” Over the next five years, this award will fund more student research opportunities and educational experiences in computational chemistry. 

Chen also plans to teach 91ֱ�� students how to make the most out of research experiences and explore potential career paths. 

“We hope to support many students with this award, especially those from marginalized backgrounds with less access to research opportunities in the past,” she says. “With funded work-study research experiences during the academic year, chemistry students can gain creative and rewarding employment that will give them a head start in graduate school or their careers.” 

The power of simulated chemistry reactions

Chen caught the chemistry bug early in her undergraduate career at Grinnell College, when she learned about valence shell electron pair repulsion (VSEPR) theory as a model to predict molecular structures. 

“VSEPR theory made me realize that molecules actually have characteristic three-dimensional shapes,” explained Chen. “If you know the number of electrons and bonds connected to central atoms, you can even predict the twists and sheets of something as complex as proteins, the bases of life.”

Chen’s fascination with molecular architecture led her to study the potential of manipulating those structures. Slight variations in molecules can make a drug safer and more effective—or, potentially, deadly—but as she noted, chemistry experiments are often a matter of serendipity with a lot of trial and error involved. Chemical reactions can require a significant amount of energy, and many reagents and solvents essential for chemical experimentation pose severe environmental or health hazards.

Now, computers can take some of the guesswork out of chemistry. Using a variety of quantum chemistry software, Chen programs computational models to simulate chemical reactions. She and her students build up complex molecules on a screen like virtual Legos and manipulate them in different ways to test out hypotheses just like experimentalists do on a lab bench. 

“It’s still a challenge to predict the outcomes of chemical reactions,” Chen said. “It’s something we increasingly want to phase out because experimentation takes a lot of human and energy resources, along with environmental costs. The holy grail we’re working toward is replacing those initial exploratory experiments with simulated reactions.” 

Chen’s lab focuses on using metals as chemical catalysts. This has important real-world implications. For example, platinum and other metals in catalytic converters react with car exhaust to reduce harmful emissions. Biological organisms—including humans—also use metals in their bodies to enable basic metabolism and detoxification.

But metals can also catalyze reactions that wouldn’t normally take place in nature, leading to the creation of novel molecules that treat diseases. After using computational chemistry to identify chemical reactions of interest, scientists can use lab experiments to refine the most desirable molecules and manufacture better drug candidates.

Creating opportunities for student research

Since joining 91ֱ��’s faculty in 2020, Chen has advocated for greater student involvement in chemistry research. She’s advising several undergraduate projects. Namu Makatiani ’26 is working to develop new catalysts made from palladium atoms by manipulating molecules attached to the metal, often called ligands, that can drastically alter the metal’s ability to promote chemical reactions.

Andrea Muliawan ’26, Brielle Lam ’25, and Liz Barta ’26 are developing open-source pedagogical materials for teaching metal-catalyzed chemistry, which will be available to teachers and students for free. Makatiani and Lam worked in Chen’s lab during summer 2024; each received financial support for this research from Chen’s NSF award. 

Zachary Cheng ’25, a chemistry and musical studies double major, recently co-authored a paper for the with the Chen lab; the research used computational tools to elucidate the atomic movements in a brand-new reaction enabled by a palladium-based catalyst. For his honors thesis project, supervised by Chen, he’s studying photochemistry—chemical reactions triggered by light energy. He’s testing how adding electrical fields around molecules affects a photochemical reaction called de-aromatization.

“Some compounds form stable circular structures known as aromatic rings,” Cheng explained. “When the strong bonds between atoms in the rings are broken, it’s possible to build much more complex molecules. It’s a difficult process, so I’m using computational models to find out if electrically charged atoms will affect de-aromatization.”

Cheng plans on pursuing computational chemistry studies in graduate school and credits his involvement with the Chen lab for providing exploratory research opportunities.

“It’s been incredible for me and my career,” Cheng said of working in Chen’s lab. “The computational chemistry experience really showed me what I want to be doing in the future.”

Building chemistry research skills

With her NSF CAREER funds, Chen is also developing Seed Experience in Authentic Research for First-Years (SEARF) workshops targeting students enrolled in chemistry classes. 

First-year students often have a hard time finding opportunities to participate in research, Chen notes, since these projects are often reserved for more senior students. However, SEARF students in these workshops will acquire data-gathering skills via authentic research experiences.

Chen is also planning professional development opportunities in which students can practice reaching out to professors to learn more about their research programs. They’ll be able to test whether studying chemistry is right for them and become part of a community of researchers early on in their careers.

“I hope students supported by the grant go on to become scientists and STEM professionals with the kind of confidence and ownership that I know 91ֱ�� research experiences foster,” Chen says, “and I definitely want to help people learn how fascinating chemistry is and how it can be leveraged to bring about positive changes in our lives.”

Jen DeMoss is a freelance writer and content strategist from Michigan.

Students looking to conduct research at 91ֱ�� have year-round opportunities to explore their interests. Visit 91ֱ�� Undergraduate Research for more information on events, funding, publication information, and faculty mentorship.