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From the Spring 2020 Edition of Discovery

Chemistry Alumna Awarded 2020 American Chemical Society Honor

Anastassia N. Alexandrova PhD’05 (Chemistry) receives Early Career Award in Theoretical Chemistry from the ACS Physical Chemistry Division

Dr. Anastassia N. Alexandrova

USU alumna Anastassia N. Alexandrova (PhD’05, Chemistry), professor and vice chair for Undergraduate Education, Department of Chemistry and Biochemistry, UCLA.

Photo courtesy Reed Hutchinson, UCLA

Anastassia N. Alexandrova, professor and vice chair for Undergraduate Education in the Department of Chemistry and Biochemistry at the University of California, Los Angeles, is the 2020 recipient of the American Chemical Society’s Early Career Award in Theoretical Chemistry from the society’s Physical Chemistry Division.

It’s not the first time the ACS has recognized Alexandrova’s accomplishments. In 2011, she received the society’s Younger Chemists Committee Leadership Development Award, along with the Rising Star Award from the ACS Women Chemists Committee in 2015.

For the Early Career Award, the ACS Physical Chemistry Division cited Alexandrova for her “development of theory of catalysis on dynamic heterogeneous interfaces based on statistical ensembles of metastable states, and applications to surface-supported catalytic clusters.”

Her research endeavors are substantial.

“My goal is to develop and to apply new methodologies to make detailed predictions of reaction and catalytic mechanisms for metallic nanoclusters,” says Alexandrova, a native of Russia, who completed her undergraduate education at Saratov State University in southeast Russia and the Vernaskii Institute of the Russian Academy of Sciences in Moscow. “My next line of research involves the design of functional alloys.”

With UCLA colleagues Richard Kaner and Sarah Tolbert, she is investigating ultra-hard borated alloys. The team has supplemented the older Kaner-Tolbert model by displaying how covalent metal-boron bonding is a key element in determining the hardness of these materials.

“One of the most interesting aspects of this work is we showed how the bonding easily changes from covalent to ionic, with the model, thereby explaining unusual aspects of the materials, such as unique property responses to pressure and isotopic substitution,” Alexandrova says.

“This result is part of a grander scheme I’m developing, whereby bonding is based on high-quality cluster models that are stitched together.”

Still another research area the Aggie alumna is pursuing is aimed at the in-silico design of metallo-proteins with specific, desired catalytic properties.

“My overall goal has been to design new artificial metalloenzymes analogous to known, active metalloenzymes, but with different metals in combinations not found in nature,” Alexandrova says. “To that end, I’m working on the design of new, in vitro enzymes that are inspired by in vivo enzymes, but gain higher efficiency due to the use of alternate metals not occurring in vivo due to biological constraints.”

It’s an enormous task, she says, since it involves nested computational chemistry approaches ranging from high level ab-initio calculations for small systems to handle the electronic structure of the metallic core, to more approximate density functional theory (DFT) methods for the protein environment in contact with the metal, and finally to quantum mechanics/molecular mechanics (QM/MM) techniques to elucidate and to understand the secondary and tertiary structures of the surrounding protein.

In addition to her ACS awards, Alexandrova has received repeated UCLA honors in research and Teaching, as well as a 2014 National Science Foundation Faculty Early Career Development Program (CAREER) grant and a 2016 Fulbright Scholarship.

With all of those accolades, plus completion of a postdoctoral fellowship at Yale University following graduation from USU, Alexandrova considers her first major career milestone her acceptance to Utah State’s graduate program.

“I benefited tremendously from a small research group I was part of, where I could talk with my advisor, Professor Alex Boldyrev, on the nearly daily basis,” she says. “I got to see how he thinks; following him, I learned to trust my scientific intuition, to go after the problem until we beat it to the ground, to argue with a forceful scientific opponent.”

Boldyrev encouraged her to publish, attend scientific meetings, network and “kept my mind open.”

“He gave me an excellent start,” Alexandrova says. “Actually, everyone in his group gets an excellent start. Alex is an incredible mentor, scientist and citizen of the world. His research is top class and his group is well taken care of, at the level that can make any student in any university jealous.”

Boldyrev, she says, taught her how to be “a good and caring advisor of my graduate students, now at UCLA.”

Despite her many successes, Alexandrova has experienced some setbacks.

“During my postdoc years, I almost quit science, twice,” she says, but she persevered. Achieving a work/life balance has helped.

“For me, the balance is a central aspect of life,” says Alexandrova, a mother of two. “I think without family, I would go crazy and would never be a good scientist.”

Science is not only about hard work and long hours, she says, but also, even more about creativity.

“One cannot get truly fresh ideas or see new concepts staring at a problem for 12 hours a day,” she says. “On the contrary, taking a break, such as going on a bike ride with the kids, can clear one’s mind and let one see new patterns or arrive at new ideas for research.”

Likewise, Alexandrova says, she wouldn’t be a happy person and hence, a good mother, without constant intellectual stimulation and excitement.

She also values friendships, old and new, with enriching her life and helping her dream.

“People in your life are resources,” Alexandrova says. “You never know when you might see an opportunity from teaming up with that one, old friend or when the expertise of that one person would help your next step. If you are brave enough to believe you can change the world, you will."


By Mary-Ann Muffoletto

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