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Steven Wheeler

Associate Professor

Contact Info

Office:
411_CA
Phone Number:
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Steven graduated from New College of Florida in 2002 with a B.A. in Chemistry and Physics and completed his Ph.D. working with Fritz Schaefer at the University of Georgia in 2006. He was an NIH NRSA Postdoctoral Fellow in Ken Houk's group at UCLA before joining the faculty at Texas A&M in August, 2010. He was promoted to Associate Professor with tenure in 2015 and named Davidson Professor of Science in 2016. He moved to his present position at the University of Georgia in January, 2017. His research group works in the area of computational physical organic chemistry studying the role of noncovalent interactions in organocatalysis, organic electronic materials, and drug design using modern tools of computational chemistry.

Education:
  • Ph.D. University of Georgia, 2006
  • B.S. New College of Florida, 2002
Research Interests:

The Wheeler Group works to understand the effects that govern noncovalent interactions through the application of computational chemistry and to exploit these interactions in the design of more effective asymmetric catalysts, organic materials, and pharmaceuticals. A hallmark of their work is the emphasis on building predictive conceptual models and the automation of computational workflows.

To this end, they employ computational chemistry methods ranging from high-accuracy ab initio methods [MP2, CCSD(T), etc] to density functional theory (DFT).

Selected Publications:

2020

I. S. Taschner, T. L. Walker, M. Sharath Chandra, B. R. Schrage, C. J. Ziegler, X. Gao, and S. E. Wheeler, "Topomeric Aza/Thia Cryptands: Synthesis and Theoretical Aspects of In/Out Isomerism using n-Alkyl Bridging", Org. Chem. Frontiers 7, 1164 (2020).

D. P. Harding, L. J. Kingsley, G. Spraggon, and S. E. Wheeler, "Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation", J. Comp. Chem. 41, 1175 (2020).

C. Geng, S. Gao, D. Zhang, C. Duan, R. Zhu, T. Lu, S. E. Wheeler, C. Liu, , "Solvent Dependence of the Enantioselectivity in a Bipyridine N,N′-Dioxide Catalyzed Allylation of Aromatic Aldehydes: A Computational Perspective", Molecular Catalysis 483, 110712 (2020).

2019

A. N. Bootsma and S. E. Wheeler, "Converting SMILES to Stacking Interaction Energies", J. Chem. Inf. Model. 59, 3413 (2019).

A. N. Bootsma, A. C. Doney, and S. E. Wheeler, "Predicting the Strength of Stacking Interactions between Heterocycles and Aromatic Amino Acid Side Chains", J. Am. Chem. Soc. 141, 11027 (2019).

D. P. Harding, A. N. Bootsma, and S. E. Wheeler, "Better Sensing through Stacking: The Role of Non-Covalent Interactions in Guanine Binding Sensors", J. Phys. Chem. B 123, 487 (2019).

A. N. Bootsma and S. E. Wheeler, "Tuning Stacking Interactions between Asp-Arg Salt-Bridges and Heterocyclic Drug Fragments", J. Chem. Inf. Model. 59, 149 (2019).

R. Maji, H. Ugale, and S. E. Wheeler, "Understanding the Reactivity and Selectivity of Fluxional Chiral DMAP Catalyzed Kinetic Resolution", Chem. Eur. J. 25, 4452 (2019).

2018

J. F. Ellenbarger, I. V. Krieger, H. Huang, S. Gomez-Coca, T. R. Ioerger, J. C. Sacchettini, S. E. Wheeler, and K. R. Dunbar, "Anion-π Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids", J. Chem. Inf. Model. 58, 2085 (2018).

Y. Guan, V. M. Ingman, B. J. Rooks, and S. E. Wheeler, "AARON: An Automated Reaction Optimizer for New Catalysts", J. Chem. Theory Comput. 14, 5249 (2018).

T. L. Walker, I. S. Taschner, M. Sharath Chandra, M. J. Taschner, J. T. Engle, B. R. Schrage, C. J. Ziegler, X. Gao, and S. E. Wheeler, "Lone Pair Induced Topicity Observed in Macrobicyclic Tetra-thia Lactams and Cryptands: Synthesis, Spectral Identification, and Computational Assessment", J. Org. Chem. 83, 10025 (2018).

R. Maji, S. C. Mallojjalla, and S. E. Wheeler, "Chiral Phosphoric Acid Catalysis: From Numbers to Insights", Chem. Soc. Rev. 47, 1142 (2018).

A. N. Bootsma and S. E. Wheeler, "Stacking Interactions of Heterocyclic Drug Fragments with Protein Amide Backbones", ChemMedChem 13, 835 (2018).

R. Maji and S. E. Wheeler, "Weak Intermolecular Interactions", Applied Theoretical Organic Chemistry, D. Tantillo (editor) 289 (2018).

R. Maji, S. C. Mallojjalla, and S. E. Wheeler, "Chiral Phosphoric Acid Catalysis: From Numbers to Insights", Chem. Soc. Rev. 47, 1142 (2018).

A. N. Bootsma and S. E. Wheeler, " Stacking Interactions of Heterocyclic Drug Fragments with Protein Amide Backbones", ChemMedChem 13, 835 (2018).

2017

R. Maji, P. A. Champagne, K. N. Houk, and S. E. Wheeler, "Activation Mode and Origin of Selectivity in Chiral Phosphoric Acid-Catalyzed Oxacycle Formation by Intramolecular Oxetane Desymmetrizations ", ACS Catal. 7, 7332 (2017).

D. Sepulveda, Y. Guan, U. Rangel, and S. E. Wheeler, "Stacked Homodimers of Substituted Contorted Hexabenzocoronenes and Their Complexes with C60 Fullerene", Org. Biomol. Chem. 15, 6042 (2017).

Y. Guan and S. E. Wheeler, "Automated Quantum Mechanical Predictions of Enantioselectivity in a Rh-Catalyzed Asymmetric Hydrogenation", Angew. Chem. Int. Ed. 56, 9101 (2017).

Y. Guan, M. L. Jones, A. E. Miller, and S. E. Wheeler, "Conformational Behavior and Stacking Interactions of Contorted Polycyclic Aromatics", Phys. Chem. Chem. Phys. 19, 18186 (2017).

Y. Guan and S. E. Wheeler, "Intercolumnar Interactions Control the Local Orientations within Columnar Stacks of Sumanene and Sumanene Derivatives ", J. Phys. Chem. C 121, 8541 (2017).

R. Maji and S. E. Wheeler, "Importance of Electrostatic Effects in the Stereoselectivity of NHC-Catalyzed Kinetic Resolutions", J. Am. Chem. Soc. 139, 12441 (2017).

A. O. Hall, S. R. Lee, A. N. Bootsma, J. W. G. Bloom, S. E. Wheeler, and A. J. McNeil, "Reactive Ligand Influence on Initiation in Phenylene Catalyst-Transfer Polycondensation", J. Polym. Sci. Part A: Polym. Chem. 55, 1530 (2017).

J. B. Lin, Y. Jin, S. A. Lopez, N. Druckerman, S. E. Wheeler, and K. N. Houk, "Torsional Barriers to Rotation and Planarization in Heterocyclic Oligomers of Value in Organic Electronics", J. Chem. Theory Comput. 13, 5624 (2017).

S. K. Nimmagadda, S. C. Mallojjala, L. Woztas, S. E. Wheeler, and J. C. Antilla, "Enantioselective Synthesis of Novel Chiral Oxime Ethers: Desymmetrization and Dynamic Kinetic Resolution of Substituted Cyclohexanones", Angew. Chem. Int. Ed. 56, 2454 (2017).

J. A. Bilbrey, A. N. Bootsma, M. A. Bartlett, J. Locklin, S. E. Wheeler, and W. D. Allen, "Ring-Walking of Zerovalent Nickel on Aryl Halides ", J. Chem. Theory Comput. 13, 1706 (2017).

2016

C. Zhu, A. Mu, Y.-H. Lin, Z.-H. Guo, T. Yuan, S. E. Wheeler, and L. Fang, "Molecular Coplanarity and Self-Assembly Promoted by Intramolecular Hydrogen-Bonds", Org. Lett. 18, 6332 (2016).

T. J. Seguin and S. E. Wheeler, "Stacking and Electrostatic Interactions Drive the Stereoselectivity of Silylium Ion-Asymmetric Counteranion Directed Catalysis", Angew. Chem. Int. Ed. 55, 15889 (2016).

A. C. Doney, B. J. Rooks, T. Lu, and S. E. Wheeler, "Design of Organocatalysts for Asymmetric Propargylations through Computational Screening ", ACS Catal. 6, 7948 (2016).

T. J. Seguin and S. E. Wheeler, "Competing Non-Covalent Interactions Control the Stereoselectivity of Chiral Phosphoric Acid-Catalyzed Ring Openings of 3-Substituted Oxetanes", ACS Catal. 6, 7222 (2016).

R. Maji and S. E. Wheeler, "Role of Aromatic Interactions in Directing Organic Reactions", Aromatic Interactions, D. W. Johnson and F. Hof (editors) 18 (2016).

S. E. Wheeler, T. J. Seguin, Y. Guan, and A. C. Doney, "Non-covalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design", Acc. Chem. Res. 49, 1061 (2016).

C. Zhu, Z.-H. Guo, A. Mu, Y. Liu, S. E. Wheeler, and L. Fang, "Low Bandgap Coplanar Conjugated Molecules Featuring Dynamic Intramolecular Lewis Acid-Base Coordination", J. Org. Chem. 81, 4347 (2016).

S. Zhang, C. Jia, P. Lv, R. Zhu, T. Lu, S. E. Wheeler, and C. Liu, "Mechanism and Origin of Selectivity in Platinum(II)-Catalyzed Reactions of Acyclic γ,δ-Ynones with Alkenes", ChemCatChem 8, 2771 (2016).

T. J. Seguin and S. E. Wheeler, "Electrostatic Basis for Enantioselective Brønsted-Acid Catalyzed Asymmetric Ring Openings of meso-Epoxides", ACS Catal. 6, 2681 (2016).

Y. An, A. C. Doney, R. B. Andrade, and S. E. Wheeler, "Stacking Interactions between 9-Methyladenine and Heterocycles Commonly Found in Pharmaceuticals", J. Chem. Inf. Model. 56, 906 (2016).

Courses Regularly Taught:

Lab Personnel

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