Molecular Modeling Techniques Aid Exploration of Environmental Contamination

Kirsten Overdahl

As a Ph.D. student in Integrated Toxicology and Environmental Health, Kirsten Overdahl is exploring the occurrences and biological effects of emerging environmental contaminants in indoor environments. To further her dissertation research, she sought to purchase software to implement machine learning-based molecular modeling to predict chemical behaviors.

Overdahl was among 18 Duke University students who received Graduate Student Training Enhancement Grants (GSTEG) in 2017-2018 from the Office of the Vice Provost for Interdisciplinary Studies for training beyond their core disciplines. Her faculty mentor for the grant was P. Lee Ferguson; she is currently co-mentored by Dr. Ferguson and by Heather M. Stapleton.

She provided an update on her GSTEG experience, excerpted below.

I spent Fall 2017 in the Molecular Modeling Lab in the Eshelman School of Pharmacy at UNC-Chapel Hill three times per week, training on the modeling techniques that we have since begun to implement in our laboratory. This training was not only empirically valuable, but also financially valuable as well: we became aware of many freely available, public-domain modeling programs, and as a result, we were able to narrow our choice of a license that did require purchasing.

We spent Spring 2018 exploring how we could successfully implement public-domain programs; while we can do many things with these programs, we elected to purchase Schrodinger’s Materials Science Suite. This program will allow us to generate all possible 3-dimensional conformers of the 2-dimensional molecular structures we are able to identify in our search for emerging environmental contaminants. By generating 3-dimensional conformers, we aim to make great strides in our abilities to predict how emerging environmental contaminants may interact with receptors in the body.

We are currently preparing to purchase our Materials Science license. We expect to complete our purchase by the end of this summer, and we look forward to exploring new environmental contamination research moving from chemical identification to behavioral predictions.


This internal funding mechanism from the Office of the Vice Provost for Interdisciplinary Studies encourages doctoral and master’s students to step away from their core research and training to acquire skills, knowledge, or co-curricular experiences that will give them new perspectives on their research agendas. Graduate Student Training Enhancement Grants are intended to deepen preparation for academic positions and other career trajectories.

  • Read other GSTEG updates from the 2017-18 grantees.
  • See who received GSTEG grants for 2018-19.