John W. Keller

Dr. Keller, shown with a space-filling model of DNA, is a leader in the use of molecular modeling and computational chemistry in undergraduate education.


John Keller on ResearchGate

Research Description

Computational Chemistry. I retired from active teaching in 2012 and I will not be taking new students, however I remain active in computational chemistry research, and as a consultant. My current project is focussed on the biosynthesis of the fungal amino acid alpha-aminoisobutyrate (AIB), a compound that my students and I have studied for many years. In recent years projects have dealt with the properties of non-covalent complexes of toxic airborne pollutants - such as SO2 - with small molecules that mimic protein amino acid side chains. Although sulfur dioxide is a major air pollutant and health hazard, almost nothing is known about the physics of SO2-biomolecule interactions. Therefore, studies of model complexes can provide estimates of interaction energies and geometries that can later be included in larger scale protein-SO2 calculations. Other projects include computational studies on amine carboxyboranes esters (collaboration with Thep Ayudhya and Nin Dingra of UT of the Permian Basin), cyclodextrins and modified cyclodextrins (collaboration with Tom Green of UA Fairbanks), and development of new chemistry curricula related to molecular modeling.

Selected Publications and Presentations

  1. J.W. Keller, “Transition states for methyl transfer to a model quinonoid nucleophile”,  Spring 2021 National Meeting of the American Chemical Societry
  2. J.W. Keller, T.I. Ayudhya, and N.N. Dingra, “Carbon monoxide formation from trimethylamine-boranecarboxylate: DFTstudies of SNi and chelotropic mechanisms”, Royal Society of Chemistry Advances10, 16038-16044 (2020). DOI 10.1039/d0ra01572e.
  3. J. W. Keller, “Sulfur Dioxide-Pyridine Dimer. FTIR and Theoretical Evidence for a Low-Symmetry Structure,” Journal of Physical Chemistry A, 119, 10390-10398(2015). DOI 10.1021/acs.jpca.5b06122.
  4. J. W. Keller and C. E. Fabbri, "Headspace GC-MS Analysis of Halogenated Volatile Organic Compounds in Aqueous Samples: An Experiment for General Chemistry Laboratory", Journal of Chemical Education, 89, 803–806(2012). DOI 10.1021/ed10090v.
  5. J. W. Keller, B. L. Harrod, and S. A. Chowdhury, "Theoretical Study of Formic Acid-Sulfur Dioxide Dimers," Journal of Physical Chemistry A114, 13182-13188(2010). DOI 10.1021/jp1076214.
  6. J. W. Keller, "Using Curved Arrows for Retrosynthetic Analysis", The Chemical Educator15, 331-333(2010). DOI 10.1333/s00897102301a
  7. J. W. Keller, "Lewis Acid Catalyzed Diels-Alder Reaction of Carvone with Isoprene. Using Two-Dimensional NMR and Molecular Modeling to Solve a Stereo- and Regiochemical Puzzle", The Chemical Educator11, 262-266 (2006). DOI 10.1333/s00897061055a.


JK at the col between Blackcomb and Horstman glaciers, Whistler-Blackcomb ski area, Whistler, B.C. 3-11-2009

  • B.S. 1968, The Ohio State University (Chemistry)
  • Ph.D. 1976, University of Wisconsin-Madison (Chemistry)


Phone: 907-888-7278 
Fax:  907-474-5640
John W. Keller
Department of Chemistry & Biochemistry
University of Alaska Fairbanks
1930 Yukon Drive
Fairbanks, AK 99775-6160