Understanding the Molecular Structure of Compounds in order to Advance Discovery of New Medicines and More

Author: Brandi Klingerman


Molecular Structure Facility Director leading research to analyze never-before tested samples

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Crystallography has produced one of the largest numbers of both Nobel Prizes and Laureates in any branch of science. Part of this may be attributed to the impact this field has on the creation or understanding of compounds. Understanding the make-up of compounds, which are made up of a crystalline solid material and have molecules that are arranged in an ordered structure, is an essential step for researchers working in many areas, including drug discovery.

At the University of Notre Dame, the Molecular Structure Facility (MSF) analyzes organic or inorganic substances at an atomic level, which allows researchers to learn about the three-dimensional structure and connectivity of the compound they have created. Knowing the molecular make-up of substances oftentimes provides faculty, postdoctoral fellows, and graduate students information about whether or not their substance is actually what was intended or even to see if their research is heading in the right direction.

“Scientists need to know how crystals are structured, as well as the shape of the molecules, in order to understand how something will react to the new material,” said Allen Oliver, the MSF Center Director. “This is important for researchers attempting to develop a material that is intended to have a particular reaction, like a new medication or an anti-freezing agent.”

To conduct these tests, there are three state-of-the-art CCD-based single crystal diffractometers within the MSF. Each instrument works by using a beam of x-ray light that reflects throughout a crystal that is a 10th of a millimeter, or the width of a single human hair. The facility also houses a powder diffractometer, which can provide efficient means to verify the chemical phases of materials or confirm results from one of the single crystal diffractometers.

KappaOne of the three CCD-based single crystal diffractometers at the MSF

In discussing the instrumentation Oliver said, “An x-ray can show a doctor how a person’s bones are put together and, as a crystallographer, I use the diffractometers to look at how a molecule of a particular substance is put together to form a crystal. After that, it is like working through a connect the dot puzzle in 3D where dot size and knowledge of chemistry determine where the dots are connected.”

Oliver is busy not just with the Notre Dame Research Core Facility, but also with leading the research project, “Service Crystallography of Advanced Light Source” (SCrALS). SCrALS is being conducted at the Lawrence Berkeley National Laboratory, a U.S. Department of Energy Lab that is managed by the University of California, with research professional Jeanette Krause from the University of Cincinnati. The motivation behind the project is to advance research by providing chemical crystallography synchrotron access for samples considered too small or poorly diffracting to collect data at a traditional laboratory system. SCrALS research uses a machine that has a beam of x-ray light that is 10,000 times brighter than other diffractometers. Oliver and Krause to analyze crystal samples that are only 100th of a millimeter or 10 micrometers.

“Before this project, researchers and institutions may not have had the ability to get their work tested, which means those projects may have been put on pause or never pursued,” said Oliver. “Now never before tested samples can be evaluated and research can move forward.”

The MSF is open to Notre Dame researchers as well as outside institutions and businesses. To learn more about the facility’s capabilities, please visit xray.nd.edu.


Allen Oliver / Center Director

Molecular Structure Facility / University of Notre Dame

aoliver2@nd.edu / 574.631.5935

xray.nd.edu / @UNDResearch

About Notre Dame Research:

The University of Notre Dame is a private research and teaching university inspired by its Catholic mission. Located in South Bend, Indiana, its researchers are advancing human understanding through research, scholarship, education, and creative endeavor in order to be a repository for knowledge and a powerful means for doing good in the world. For more information, please see research.nd.edu or @UNDResearch.