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David Leitner's paper in Chemical Physics chosen for 80th anniversary collection

Groundbreaking work in computational methods to locate signaling pathways in proteins featured

11/6/2013 | By: Mike Wolterbeek  |

A paper written by College of Science's David Leitner and his research group has been selected for a collection of 80 outstanding articles published by The Journal of Chemical Physics to celebrate its 80th anniversary.  

Since 1933, the academic journal has published thousands of papers important to the field of chemical physics, which studies the ways in which we understand physical properties of molecules and how characteristics of liquids, glasses, plastics, and systems of biological polymers emerge from the molecules that form them.

The list of authors in the prestigious 80th Anniversary Collection includes six Nobel laureates, including one of this year's Nobel Prize winners in chemistry, and a number of pioneers in the field of chemical physics.

Leitner's 2011 paper presents a computational method to locate signaling pathways in protein molecules, the molecular machines of the cell. In one application of the method the authors discovered that water can play a pivotal role in signaling between distant binding sites in a protein.  Water has often been viewed as a passive environment in which many proteins carry out their function.  This work identified water molecules that mediate signaling between binding sites and control the rate of chemical reactions at those sites.

"This is a tremendous honor and shows the high caliber of scientific inquiry David and his group is doing," Jeff Thompson, dean of the College of Science said. "His discoveries are changing the landscape of chemical physics."

These articles "highlight the 80 years of outstanding work," Marsha Lester, editor of the journal, said. The Journal of Chemical Physics, published by the American Institute of Physics, is the leading and most highly cited periodical in atomic, molecular and chemical physics and publishes more than 1,000 peer-reviewed articles annually.  

In the year the article was published, 2011, it was also selected for the publication's Editor's Choice collection, which highlights groundbreaking research in chemical physics. The paper was co-authored with Johnson Agbo, Leitner's doctoral student, currently an assistant professor of chemistry at Coastal Carolina University, and Ramachandran Gnanasekaran, a postdoctoral research associate.

Leitner is director of the University's interdisciplinary Chemical Physics Program in the College of Science, sponsored jointly by the Department of Chemistry and Department of Physics. Its website is

He just returned from Spain where he presented this paper and other aspects of his work at an international conference, CECAM, on thermal transport research. For more information about Leitner and his work visit his website or read an article earlier this year on the University's website,

Leitner is a Fellow of the American Physical Society. His areas of research include theoretical and computational studies of energy flow in molecules, particularly in large biological molecules, and its influence on chemical reaction kinetics. Other areas include theoretical approaches to address thermal transport on the nanoscale, and computational studies of terahertz spectroscopy and dynamics of solvated biomolecules.

The announcement, Leitner's paper (Communication maps computed for homodimeric hemoglobin: Computational study of water-mediated energy transport in proteins) and the full collection of articles can be found at


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