Daniel Barr, PhD

Current Position: Associate Professor of Chemistry, University of Mary, Bismarck, ND.

Brief Bio

Originally from Philadelphia, PA, Daniel grew up in the Harrisburg area before heading to Arizona State University for his B.S. degree in biochemistry and Ph.D. in computational biophysical chemistry. He is thrilled to be working on the problems that first drew him to a career in science, studying the molecular interactions that govern biological systems. His particular areas of interest are mutation studies of proteins and the mechanisms by which information about structural and binding changes is communicated among various parts of the protein. Daniel’s work spans computational, medicinal, physical, and bio-organic/inorganic chemistry. Passionate about integrating his faith with his work, Daniel is a Benedictine Oblate of Annunciation Monastery and a Catholic Studies Fellow.

In his free time, Daniel and his wife, Priscilla, volunteer with their two therapy dogs, Charlie and Tanner, at local schools and hospitals - "sharing smiles and joy". Daniel also plays the piano, reads voraciously, and enjoys video games as a means of relaxation.


Teaching Interests

CHE 109 - Fundamentals of Chemistry

CHE 110 - Introduction to Organic and Biochemistry

CHE 112 - General Inorganic Chemistry II

CHE 325 - Medicinal Chemistry

CHE 417 - Advanced Inorganic Chemistry

CHE 450 - Physical Chemistry

EME 341 - Thermodynamics


Research Interests

Computational Medicinal Chemistry

- Computational analysis of PRDX6 in collaboration with the SURVE program and Dr. David Ronderos and Dr. James Peliska to elucidate the mechanism of interconnectedness between the two active sites, and the role of mutations in preventing oxidation and activity of the enzyme.

- Molecular dynamics simulations of sequence-specific DNA-binding proteins and peptides to explain the mechanisms of sequence recognition.

- Computational analysis and prediction of pathological mutants of AMPK. Joint project with students in chemistry and biology programs, as well as active collaboration with researchers from the Masonic Medical Research Lab (MMRL) in Utica, NY.

History and Philosophy of Chemistry

- Investigation and historical analysis of chemicals used in gas warfare of World War I.  Joint project with Dr. Joseph Stuart and students from chemistry and history programs to study chemical weapons, gas masks, and the chemical, biological, historical, and sociological aspects of gas warfare.

- Ongoing collaboration with faculty in history, philosophy, and Catholic studies to explore the relationships among the scientific and theological disciplines, particularly in the context of the Scientific Revolution and the meaning it holds for us today.

(*indicates student co-author)

Danielle McHarris* and Daniel Barr.  Truncated variants of the GCN4 protein recognize DNA using diverse binding mechanisms.  J. Chem. Inf. Model., 2014 54 (10), 2869-2875.

Yang Liu, Rong Bai, Lin Wang, Cuntai Zhang, Ruifu Zhao, Deli Wan, Xinshan Chen, Gabriel Caceres, Daniel Barr, Hector Barajas-Martinez, Charles Antzelevitch, Dan Hu. Identification of a novel de novo mutation associated with PRKAG2 cardiac syndrome and early onset of heart failure.  PLoS ONE, 2013 8 (5) e64603.

Daniel Barr, Arjan van der Vaart. The natural DNA bending angle in the lac repressor headpiece – O1 operator complex is determined by protein-DNA contacts and water release. PCCP, 2012 14 (6), 2070-2077.

Daniel Barr, Taiji Oashi, Kimberly Burkhard, Sarah Lucius*, Ramin Samadani, Jun Zhang, Paul Shapiro, Alexander D. MacKerell Jr., Arjan van der Vaart, Importance of domain closure for the auto-activation of ERK2. Biochemistry 2011 50 (37), 8038-8048.

(*indicates student co-author)

Jessica K. Gagen*, Katherine R. Loes*, Gabriel Boehne*, David S. Ronderos, and Daniel A. Barr. “Molecular Dynamics Simulations of PRDX6 Mutants Provide Insight into Molecular Mechanisms of Regulation and Communication.” Undergraduate Research in Molecular Sciences 12, Moorhead, MN. (poster) October, 2017

Katherine M. Pearce*, Anna S. Piasecki*, Omer Hajder*, and Daniel Barr.  “A Novel Dihydrofolate Reductase Inhibitor Obtained Through Field-Based Computational Modeling and SAR.”  250th National Meeting of the American Chemical Society, Boston, MA. (poster)  August, 2015

Gabrielle Abbott* and Daniel Barr.  “Rational Drug Design Based on DNMT1.”  2015 Northeast Regional Meeting of the American Chemical Society, Ithaca, NY. (poster) June, 2015 

Andrenna Sykes*, Kelsey Ross*, Tasha Davis*, and Daniel Barr.  “Novel Pharmacophore Analysis of Morphine Analogs.”  2015 Northeast Regional Meeting of the American Chemical Society, Ithaca, NY. (poster) June, 2015 

Cassandra McNitt*, Phu Do*, Trieu Le*, and Daniel Barr.  “Pharmacophore Model and Drug Design Targeting MepA.”  2015 Northeast Regional Meeting of the American Chemical Society, Ithaca, NY. (poster) June, 2015 

Tasha Davis*, Michelle Boucher, Curtis Pulliam, and Daniel Barr.  “Synthesis of a series of methyl-1-indanone derivatives for biomimetic studies.”  22nd Conference of the New York State Collegiate Science and Technology Entry Program, Bolton Landing, NY. (poster) April, 2015

Dan Hu, Daniel Barr, Heather McManus*, Hector Barajas-Martinez, and Dong Hu.  Identification of a novel PRKAG2 mutation associated with cardiac hypertrophy and conduction system defect without ventricular preexcitation.  Heart Rhythm, 2014 11 (5S):S100.

Daniel Barr and Rae Lawrence.  “Computational medicinal chemistry experiments in the undergraduate biochemistry lab.”  23nd Biennial Conference on Chemical Education, Grand Valley State University, Allendale, MI. August, 2014

Heather McManus*, Hector Barajas-Martinez, Charles Antzelevitch, Dan Hu, and Daniel Barr.  “Computational modeling of AMPK mutants reveals a critical salt bridge between K485 and D248 that mediates ligand-dependent regulation of the kinase.”  2013 Northeast Regional Meeting of the American Chemical Society, New Haven, CT. (poster) October, 2013