Computers, Chemistry and Cancer

When Adelphi senior Zachary Fallon uses molecular dynamics software to simulate how leukemia impacts the function of white blood cells, he’s not just working on a lab assignment—he’s helping to find solutions that may benefit millions of cancer patients worldwide.

Fallon is one of eight students working alongside Maria Nagan, Ph.D., professor and chair of the Department of Chemistry, on this and related research in computational chemistry.

This relatively new field of science was born during the dawn of the modern computer age in the early 1980s. It allows scientists to predict how molecules and solids react in controlled virtual environments using advanced software. Such technology is necessary to observe and study complex interactions at the atomic level. And because the experiments are simulated on computers, scientists are able to incorporate chemical components that may ordinarily be too rare or expensive to obtain. Dr. Nagan leads computational chemistry research at Adelphi with the help of her student scientists, designing projects accessible to undergraduates but stringent enough to meet the standards of the scientific community

“This is an emerging field still in its infancy,” she said. At Adelphi, Dr. Nagan and the students in her lab use computers to model ribonucleic acid (RNA)—the acid responsible for carrying out genetic instructions—its structure and how it interacts with other molecules to understand how chemical interactions affect its shape and function. “These functions are usually key points in viral or healthy cell development,” she added. “Discerning RNA structure and interactions with other biological molecules may lead to better drug development and treatments.”

Fallon explained that he and his classmates have been working with Dr. Nagan to examine how water molecules bridge peptide-RNA complexes in retroviruses such as human T-cell leukemia and HIV. They are studying the role of water in these interactions to determine how a synthetic replacement can stop key events in the viral life cycle. “Once you understand those interactions, you can create a drug that stops it from reproducing,” Fallon added. He plans to work in the pharmaceutical industry designing structured-based drugs after earning his degree.

Dr. Nagan joined Adelphi nearly three years ago. Throughout her career, she has been awarded grants totaling approximately $2.5 million from organizations such as NASA, the National Science Foundation, Petroleum Research Fund and the Research Corporation for Science Advancement. In 2013, she was inducted into the McNair Mentor Hall of Fame and named Researcher of the Year by the Kirksville (Mo.) Chapter of Sigma Xi, a global nonprofit society of more than 80,000 scientists and engineers.

In addition to Fallon’s research (which is to be published in a peer-reviewed journal), Dr.Nagan and her students are researching how modified RNA nucleobases can help produce better antibiotics. The researchers will incorporate quantum mechanics and nuclear magnetic resonance spectroscopy, combining the study of electrons with structural data, to build models of these modified bases.

Her team is also exploring one of humanity’s most intriguing philosophical and scientific questions— where life on Earth originated; specifically, the role of RNA in forming its basic building blocks. “We’re looking to find out what are the essential and minimal ingredients for life,” she said. “Where do we come from? And how can we transform life as we know it?”