John W. Keller

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• Biographical Essay

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. Other projects have dealt with the properties of non-covalent complexes of toxic airborne pollutants - such as SO₂ - with molecules that model side chains of protein amino acids. Although SO₂  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. I have also carried out 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 (collaboration with Arianna Demmerly).

Selected Publications and Presentations

1. J.W. Keller and A. Demmerly, "Crystal violet quantum calculations for general chemistry students: Easing the load by combining interactive webpages with WebMO and Gaussian", Fall 2024 National Meeting of the American Chemical Society: DOI 10.1021/scimeetings.5c10765.
2. J.W. Keller, “Transition states for methyl transfer to a model quinonoid nucleophile”,  Spring 2021 National Meeting of the American Chemical Society:   DOI 10.1021/scimeetings.1c00198.
3. J.W. Keller, T.I. Ayudhya, and N.N. Dingra, “Carbon monoxide formation from trimethylamine-borane carboxylate: DFT studies of S_Ni and cheletropic mechanisms”, Royal Society of Chemistry Advances, 10, 16038-16044 (2020). DOI 10.1039/d0ra01572e.
4. 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. 
5. 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.
6. J. W. Keller, B. L. Harrod, and S. A. Chowdhury, "Theoretical Study of Formic Acid-Sulfur Dioxide Dimers," Journal of Physical Chemistry A, 114, 13182-13188(2010). DOI 10.1021/jp1076214.
7. J. W. Keller, "Using Curved Arrows for Retrosynthetic Analysis", The Chemical Educator, 15, 331-333(2010). Hyperlink
8. 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 Educator, 11, 262-266 (2006). Hyperlink.