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Computational chemistry lays groundwork for better Alzheimer's treatment and longer-lasting batteries

Gompf Family Chair Rigoberto Hernandez directs a team examining protein structure and energy
Posted June 6, 2017

Rigoberto Hernandez, the Gompf Family Chair in Chemistry, brims over with excitement whenever he talks about chemical reactions. So, it may be a good thing that his work doesn't actually involve beakers and flasks.

Instead, as a computational and theoretical chemist, Hernandez develops models, designs frameworks, and uses theoretical techniques and algorithms that describe how particles, molecules, and atoms behave. On his computer, he then conducts simulations of chemical reactions to observe and ultimately predict how they will interact under thousands of different conditions.

"In a sense, we can try to anticipate the unknown unknowns of what's going to happen to the particles that we make to solve the grand challenges of the century," says Hernandez. "They're in energy. They're in sustainability. They're in human health. They're in water."

Currently, his team is working on the basic science behind understanding protein formation and how light is converted into energy and how that energy is stored.  

In particular, they are conducting fundamental research on how molecules within the protein neuropeptide Y bind together, as its aggregates have been linked to Alzheimer's Disease. They are also conducting simulations to help in the design of lighter batteries which can hold a charge longer, be able to be recharged through more cycles, and have less environmental impact when they are finally discarded. The data collected through these experiments can then fuel the research of those working in the applied sciences downstream.

And receiving the Gompf Family Chair was a deciding factor for Hernandez – who is also a board member of the American Chemical Society – in joining the faculty of the Johns Hopkins Krieger School of Arts and Sciences in 2016.

"By moving into that position, into that role, it gives me a little bit of freedom, to think about certain problems when I don't yet have funding for those problems," says Hernandez, who was also able to hire additional graduate students and increase the size of his team.

He also points out that the named professorship links him to Hopkins history. "Thomas and Elaine Gompf met here at Hopkins. They both received at least one degree from Hopkins. Ultimately, he was a PhD chemist. He went on to work at Kodak laboratories where he had nearly 10 patents in chemistry," says Hernandez, who adds that he hopes his work and that of his students continue the family's legacy.

"If I can somehow advance our knowledge in a way that helps us solve problems, it's a way to advance humankind as a whole," he says.  "It's a great privilege to be a professor and a research scientist that on the one hand educates and on the one hand discovers."

To learn how you can make a gift to support Krieger School professorships, please contact Debra Lannon, associate dean of external affairs.