At Baruch College and the CUNY Graduate Center, Baofu Qiao, PhD, is helping science see the unseen. As a computational chemist, he uses computer simulations to study how molecules behave, especially in environments where experiments fall short. Qiao became one of the few 10 Baruch faculty to receive the Eugene M. Lang Fellowship for his work on nanoplastics. This prestigious fellowship supports Qiao’s research on nanoplastics crossing the blood-brain barrier.

“I simulate how molecules assemble, how they penetrate cell membranes and how they interact with proteins,” Qiao said. “We can’t always see these things in a lab. But through computation, we can.”

His work focuses on understanding how microscopic particles, such as nanoplastics, may cross the blood-brain barrier and interact with brain tissue. Though his early research focused on allergies, Qiao found himself drawn to problems at the molecular level that could impact human health in profound ways.

“From a molecular perspective, it’s all connected,” he shared. “Everything we study — proteins, polymers, drugs — they rely on the same kinds of molecular interactions.”

When asked what drew him to computational chemistry, Qiao said it was the challenge of solving problems too small to see. “You can’t always run an experiment to understand what’s happening inside a molecule,” he continued. “But with simulations, you can get a detailed picture of how it moves, folds and reacts.”

One of Qiao’s recent projects involves simulating the movement of nanoplastics through the blood-brain barrier, a semi-permeable membrane that protects our brain.

While lab experiments can detect the effects of exposure, they often cannot reveal the step-by-step molecular changes that occur. Qiao’s simulations help uncover what is happening at that scale and why it matters.

In another study, his team helped explain the molecular mechanisms behind a promising treatment for neurodegenerative disease. The drug appeared to stop harmful protein fibrils from forming, a process believed to contribute to Alzheimer’s.

“The experimental team saw that it worked, but they didn’t know why,” he said. “Our simulations helped fill in that gap.”

Qiao believes computational chemistry is a powerful tool in modern medical research. By combining chemical theory, coding and data modeling, his work allows scientists to simulate and refine drug designs before stepping into a lab.

“When you understand how molecules interact, you can design better drugs from the ground up,” he said. “It’s all about structure, interaction and function.”

Despite the technical nature of his work, Qiao encourages students to pursue the field; even those with no prior experience. “Most of my students come in with no computational background,” he said. “You don’t need to be a coding expert. You just need to understand how the code works and what it’s for.”

He recommends starting with free resources like YouTube tutorials and simple projects. “You don’t need to pay hundreds of dollars to get trained,” he said. “You just need to practice.”

Qiao also emphasizes the importance of time and commitment. “Training usually takes a full semester. That’s why I prefer students who can stay longer than just one year,” he said. “You’ll get the most out of it if you start early.”

Projects can take months to simulate. One example is his current study examining how particles cross the blood-brain barrier will require three full months of computation before results can be analyzed.

“But that’s the power of this work,” he says. “You invest the time, and you get insights that would be impossible to gather experimentally.”

He hopes more students will explore the field and understand that science extends far beyond pre-med tracks. “There are so many exciting paths — drug design, molecular modeling, environmental chemistry,” he said. “Students should know they exist.”

For those interested in computational chemistry, he offers a message of empowerment. “You don’t have to be a computer scientist,” he says. “You just need to know enough to understand what the program is doing. Start simple. Start early. Stay curious.”

In a world increasingly shaped by data, code and collaboration, Qiao’s work is a reminder that some of science’s biggest breakthroughs begin with the tiniest interactions.

Professor Qiao teaches General Chemistry II at Baruch College, and his team consists of Dibyajyoti Maity, PhD, and undergraduates Kaylen Su (‘25), Jessica Zhou (‘27) and Annemarie Ianos (‘26).