A A Email Print Share
$fullname

Ralph A. Wheeler, Ph.D.

Professor and Department Chair
Bayer School of Natural and Environmental Sciences
Chemistry and Bochemistry

Mellon 308
Phone: 412.396.6341

Education:

Ph.D., Applied Computational Chemistry, Cornell University, 1988
B.S., Chemistry, Harvey Mudd College, 1982
Bios

 

Ralph A. Wheeler graduated with a BS in Chemistry from Harvey Mudd College in 1982 and earned a PhD in Applied Theoretical Chemistry from Cornell University in 1988. After working as an NIH postdoctoral fellow with Professor Andy McCammon at the University of Houston, he taught in the Department of Chemistry & Biochemistry at the University of Oklahoma for 20 years.  During that time, he earned multiple awards, including two outstanding service awards from the American Chemical Society. In 2010, he was named a Fellow of the American Chemical Society and also moved to Duquesne University, where he serves as Chair of the Chemistry and Biochemistry Department.

Research

Computer modeling of electron, ion, and energy transfer.

Electron transfer mechanisms in proteins.

Protein folding and misfolding. 

Ionic conductivity in polymer electrolytes. 

Extension of signal processing methods for calculating vibrational frequencies and modes.

Development of new ensemble dynamics methods for protein folding and structure prediction.

Honors/Awards

 Fellow of the American Chemical Society, 2010-present

American Chemical Society Computers in Chem. Division Outstanding Service Awards, 2009, 2004

President's Associates Presidential Professor, University of Oklahoma, 2003-2010

Regents' Award for Superior Research, University of Oklahoma, 2002

Junior Faculty Research Fellowships, University of Oklahoma, 1990, 1991, and 1993

National Institutes of Health National Research Service Award, 1989

National Research Council Postdoctoral Fellowship (declined), 1987

Cornell University Chemistry Dept., special teaching commendation, 1983

American Chemical Society undergraduate research award, 1982

Sigma Xi Honorary Research Society, 1982

ARCS Foundation Scholarship, 1981-1982

National Merit Scholarship, 1978-1982

National Society of Professional Engineers Scholarship, 1978-1980

 

Publications

1.   Wheeler, R.A.; Van Hecke, Gerald R.; "Application of Regular Solution Theory to Discotic Mesophases: Calculation of Phase Diagrams Exhibiting Minima" in "Liquid Crystals and Ordered Fluids ", vol. 4; A.C. Griffin, J.F. Johnson, eds.; Plenum:  New York, 1984; pp. 283-292.

2.   Wheeler, R.A.; Whangbo, Myung-Hwan; Hughbanks, Timothy; Hoffmann, Roald; Burdett, Jeremy K.; Albright, Thomas A.; "Symmetric vs. Asymmetric Linear M-X-M Linkages in Molecules, Polymers, and Extended Networks"  J. Am. Chem. Soc. 1986, 108, 2222-2236.

3.   Wheeler, R.A.; Hoffmann, Roald; "A Novel Electron Count and Metal-Metal Multiple Bonding in Trigonal Prismatic Clusters".  Angew. Chem. 1986, 98, 828-829.  Angew. Chem. Int. Ed. Engl.  1986, 25, 822-823.

4.   Wheeler, R.A.; Hoffmann, Roald; Strähle, Joachim; "Transition Metal Nitrides, Organic Polyenes, and Phosphazenes:  A Structural and Orbital Analogy" J. Am. Chem. Soc. 1986, 108, 5381-5387.

5.   Wheeler, R.A.; Hoffmann, Roald; "A New Magic Cluster Electron Count and Metal-Metal Multiple Bonding".  J. Am. Chem. Soc. 1986, 108, 6605-6610.

6.   Chandrasekhar, P.; Wheeler, R.A.; Hoffmann, Roald; "Sigma Bond Cleavage in Coordinated Dioxygen: The Case of the μ-Peroxo Complex [((THF)3Cl2VIII)2(μ-O22-)] and Vanadyl Formation in Solution".  Inorg. Chim. Acta 1987, 122, 51-59.

7.   Jørgensen, Karl-Anker; Wheeler, R.A.; Hoffmann, Roald; "Electronic and Steric Factors Determining the Asymmetric Epoxidation of Allylic Alcohols by Titanium-Tartrate Complexes (The Sharpless Epoxidation)". J. Am. Chem. Soc. 1987, 109, 3240-3246.

8.   Hoffmann, Roald; Li, Jing; Wheeler, R.A.; "YCoC, A Simple Organometallic Polymer in the Solid State with Strong Co-C π Bonding". J. Am. Chem. Soc. 1987, 109, 6600-6602.

9.   Burk, Mark J.; McGrath, Mark P.; Wheeler, R.A.; Crabtree, Robert H.; "The Origin of the Directing Effect in H2 Addition to Square-Planar d8 Complexes". J. Am. Chem. Soc. 1988, 110, 5034-5039.

10. Wheeler, R.A.; Piela, Lucjan; Hoffmann, Roald; "A Reciprocal Space Approach to the Orbitals of Truncated Crystals". J. Am. Chem. Soc. 1988, 110, 7302-7315.

11. Wheeler, R.A.; Hoffmann, Roald; "Trans-Edge-Sharing Molybdenum Octahedra:  A   Reciprocal Space Approach to Metal-Metal Bonding in Finite Chains". J. Am. Chem. Soc. 1988, 110, 7315-7325.

12. Neithamer, David R.; LaPointe, Robert E.; Wheeler, R.A.; Richeson, Darren S.; Van Duyne, Gregory D.; Wolczanski, Peter T.; "Carbon Monoxide Cleavage by (silox)3Ta(silox=tBu3SiO-):  Physical, Theoretical, and Mechanistic Investigations". J. Am. Chem. Soc.  1989, 111, 9056-9072.

13. Wheeler, R.A.; McCammon, J. Andrew; "Pi Orbitals in Quantum Path Integral Simulations of Electron Transfer Paths". Chem. Phys. Lett. 1990, 174, 369-375.

14. Wheeler, R.A.; "Bonding to Intersitital Main Group or Transition-Metal Atoms in Cubic Clusters Related to Ni94-Te)6(PEt3)8". J. Am. Chem. Soc.  1990, 112, 8737-8741; 1991, 113, 4046.

15.  Tsai, Jing-Cherng; Wheeler, R.A.; Khan, Masood A.; Nicholas, Kenneth M.; "Structure and Bonding in the Unsymmetrically Hydrido-Bridged Heterobimetallic Complex (η5-C5H5)2Mo(μ-H)(μ-CO)Co(CO)3"; Organometallics, 1991, 10, 1344-1350.

16. Wheeler, R.A.; Pavan Kumar, P. N. V.; "Stereochemically Active or Inactive Lone-Pair Electrons in Some Six-Coordinate, Group 15 Halides"; J. Am. Chem. Soc. 1992, 114, 4776-4784.

17. Raymond, Kevin S.; Wheeler, R.A.; "Structure, Bonding, and Vibrational Modes of the p-Aminophenoxyl Radical and p-Benzosemiquinone Anion Radical From Ab Initio Molecular Orbital Calculations"; J. Chem. Soc., Faraday Trans. 1993, 88, 665-670.

18. Wheeler, R.A.; "Low Energy, Doublet States of p-Benzosemiquinone Radical Anion From SCF-CI and CASSCF Calculations"; J. Phys. Chem. 1993, 97, 1533-1537.

19. Huang, Weiwei; Frech, Roger; Wheeler, R.A.; "Molecular Structures and Normal Vibrations of CF3SO3and its Lithium Ion Pairs and Aggregates"; J. Phys. Chem. 1994, 98, 100-110.

20. Huang, Weiwei; Wheeler, R.A.; Frech, Roger; "Vibrational Spectroscopic and Ab Initio Molecular Orbital Studies of the Normal and 13C-Labeled Trifluoromethanesulfonate Anion"; Spectrochimica Acta, Part A 1994, 50, 985-996.

21. Wheeler, R.A.; "A Method for Computing One-Electron Reduction Potentials and its Application to p-Benzoquinone in Water at 300 K"; J. Am. Chem. Soc. 1994, 116, 11048-11051.

22. Qin, Yue; Wheeler, R.A.; "Density-Functional Methods Give Accurate Vibrational Frequencies and Spin Densities for Phenoxyl Radical"; J. Chem. Phys. 1995, 102, 1689-1698.

23. Boesch, Scott E.; Wheeler, R.A.; "π-Donor Substituent Effects on Calculated Structures and Vibrational Frequencies for p-Benzoquinone, p-Fluoranil, and p-Chloranil"; J. Phys. Chem. 1995, 99, 8125-8134.

24. Qin, Yue; Wheeler, R.A.; "Similarities and Differences Between Phenoxyl and Tyrosine Phenoxyl Radical Structures, Vibrational Frequencies, and Spin Densities"; J. Am. Chem. Soc. 1995, 117, 6083-6092.

25. Walden, Susan E.; Wheeler, R.A.; "Distinguishing Features of Indolyl Radical and Radical Cation:  Implications for Tryptophan Radical Studies"; J. Phys. Chem. 1996, 100, 1530-1535.

26. Boesch, Scott E.; Grafton, Anthony Kurt; Wheeler, R.A.; "Electron Affinities for Substituted p-Benzoquinones From Hybrid Hartree-Fock/Density-Functional Calculations";     J. Phys. Chem. 1996, 100, 10083-10087.

27. Qin, Yue; Wheeler, R.A.; "Density-Functional-Derived Structures, Spin Properties, and Vibrations of Phenol Radical Cation"; J. Phys. Chem. 1996, 100, 10554-10563.

28. Walden, Susan E.; Wheeler, R.A.; "Structural and Vibrational Analysis of Indole by Density Functional and Hybrid Hartree-Fock/Density Functional Methods"; J. Chem. Soc., Perkin Trans. 2  1996, 2653-2662.

29. Walden, Susan E.; Wheeler, R.A.; "Structural and Vibrational Analysis of Indolyl Radical and Indolyl Radical Cation by Density Functional Methods"; J. Chem. Soc., Perkin Trans. 2  1996, 2663-2672.

30. Raymond, Kevin S.; Grafton, Anthony Kurt; Wheeler, R.A.; "Calculated One-Electron Reduction Potentials and Solvation Structures for Selected p-Benzoquinones in Water"; J. Phys. Chem. B 1997, 101, 623-631.

31. Wise, Kristopher E.; Grafton, Anthony Kurt; Wheeler, R.A.; "Trimethyl-p-Benzoquinone Provides Excellent Structural, Spectroscopic, and Thermochemical Models for Plastoquinone-1 and its Radical Anion"; J. Phys. Chem. A 1997, 101, 1160-1165.

32. Walden, Susan E.; Wheeler, R.A.; "First Evidence of Anchimeric Spin Delocalization in Tryptophan Radical Cation"; J. Am. Chem. Soc.; 1997, 119, 3175-3176. Highlighted in Chemical & Engineering News, "Science/Technology Concentrates" for April 7, 1997, p. 49.

33. Skokov, Sergei; Wheeler, R.A.; "Study of Hydrogen Abstraction Reactions by Hybrid Hartree-Fock/Density Functional Methods"; Chem. Phys. Lett. 1997, 271, 251-258.

34. Grafton, Anthony Kurt; Boesch, Scott E.; Wheeler, R.A.; "Structures and Properties of Vitamin K and its Radical Anion Predicted by Hybrid Hartree-Fock/Density Functional Theory"; J. Mol. Struc. (Theochem) 1997, 392, 1-11.

35. Boesch, Scott E.; Wheeler, R.A.; "Structures and Properties of Ubiquinone-1 and its Radical Anion Predicted from a Hybrid Hartree-Fock/Density Functional Method"; J. Phys. Chem. A  1997, 101, 5799-5804.

36. Grafton, Anthony Kurt; Wheeler, R.A.; "Comparison of the Properties of Various Fused-Ring Quinones and Their Radical Anions Using Hartree-Fock and Hybrid Hartree-Fock/Density Functional Methods"; J. Phys. Chem. A 1997, 101, 7154-7166.

37. Boesch, Scott E.; Wheeler, R.A.; "π-Donor Substituent Effects on Calculated Structures, Spin Properties, and Vibrations of Radical Anions of p-Chloranil, p-Fluoranil, and p-Benzoquinone"; J. Phys. Chem. A 1997, 101, 8351-8359.

38. Grafton, Anthony Kurt; Wheeler, R.A.; "ViPA:  A Computer Program for Vector Projection Analysis of Normal Vibrational Modes of Molecules"; Comput. Phys. Commun. 1998; 113, 78-84.

39. Grafton, Anthony Kurt; Wheeler, R.A.; "Vibrational Projection Analysis:  A New Tool for Comparing Normal Vibrational Modes of Similar Molecules"; J. Comput. Chem. 1998, 19, 1663-1674.

40. Raymond, Kevin S.; Wheeler, R.A.; "Compatibility of Correlation-Consistent Basis Sets with the Becke3LYP Hybrid Hartree-Fock/Density Functional"; J. Comput. Chem. 1999, 20, 207-216.

41. Skokov, Sergei; Wheeler, R.A.; "Oxidative Aromatic Substitution:  Hartree-Fock/Density Functional and Ab Initio Molecular Orbital Studies of Benzene and Toluene Nitrosation"; J. Phys. Chem. A 1999, 103, 4261-4269.

42. Wise, Kristopher E.; Pate, J. Brett; Wheeler, R.A.; "Phenoxyl, (Methylthio)phenoxyl, and (Methylthio)cresyl Radical Models for the Structures, Vibrations, and Spin Properties of the Cysteine-Linked Tyrosyl Radical in Galactose Oxidase"; J. Phys. Chem. B 1999, 103, 4764-4772.

43. Grafton, Anthony Kurt; Wheeler, R.A.; "Amino Acid Protonation States Determine Binding Sites of the Secondary Ubiquinone and its Anion in the Rhodobacter sphaeroides Photosynthetic Reaction Center; J. Phys. Chem. B; 1999, 103, 5380-5387. Highlighted in NSF publicity magazine Access Fall/Winter 1998, pp. 41-43.  Featured at the NSF/National Center for Supercomputing Application's "ACCESS Center" adjacent to NSF headquarters in Washington, DC.

44. Wise, Kristopher E.; Wheeler, R.A.; "Donor-Acceptor Assisted Diels-Alder Reaction of Anthracene and Tetracyanoethylene (TCNE)"; J. Phys. Chem. A 1999, 103, 8279-8287.

45. Razeghifard, M. Reza; Kim, Sunyoung; Patzlaff, Jason; Hutchison, Ronald, S.; Krick, Thomas; Ayala, Idelisa; Steenhuis, Jacqueline J.; Boesch, Scott E.; Wheeler, R. A.; Barry, Bridgette, A.; "In vivo, In vitro, and Calculated Vibrational Spectra of Plastoquinone and Plastoquinone Anion Radical"; J. Phys. Chem. B; 1999, 103, 9790-9800.

46.  Skokov, Sergei; Wheeler, R.A.; "Ab initio Molecular Dynamics Shows Low-Frequency Mode Manifolds Mediate CO+ + CO → CO + CO+ Electron Exchange"; J. Phys. Chem. A 2000, 104, 6314-6323.

47.  Boesch, Scott E.; York, Shawna; Frech, Roger; Wheeler, R. A.; "Experimental and Computational Investigation of the Structure and Vibrations of Dimethylethylenediamine, a Model for Poly(ethylenimine)"; J. Chem. Soc., Phys. Chem. Commun. 2001, 1 (electronic publication available at http://pubs.rsc.org/en/journals/journalissues/qu#!issueid=qu004001&type=archive).

48.  Wheeler, R.A.; "Quinones and Quinoidal Radicals in Photosynthesis"; Theoret. Comput. Chem. 2001, 9, 655-690 (invited review).

49.  Matthaüs, Christian; Wheeler, R.A.; "Fragment Mode Analysis and its Application to the Vibrational Normal Modes of Boron Trichloride-Ammonia and Boron Trichloride-Pyridine Complexes"; Spectrochim. Acta A 2001, 57, 523-536.

50.  Hyun, Jin-Kee; Dong, Haitao; Rhodes, Christopher P.; Frech, Roger; Wheeler, R.A.; "Molecular Dynamics Simulations and Spectroscopic Studies of Amorphous Tetraglyme (CH3O(CH2CH2O)4CH3) and Tetraglyme:LiCF3SO3"; J. Phys. Chem. B 2001, 105, 3329-3337.

51.  Dong, Haitao; Hyun, Jin-Kee; Durham, Curtis; Wheeler, R.A.; "Molecular Dynamics Simulations and Structural Comparisons of Amorphous Poly(ethylene oxide) and Poly(ethylenimine) Models"; Polymer 2001, 42, 7809-7817.

52.  Richter-Addo, George B.; Wheeler, R.A.; Hixson, Christopher Adam; Chen, Li; Khan, Masood A.; Ellison, Mary K.; Schulz, Charles E.; Scheidt, W. Robert; "Unexpected Nitrosyl Group Bending in Six-Coordinate {MNO}6 σ-Bonded Aryl-(iron) and -(ruthenium) Porphyrins"; J. Am. Chem. Soc. 2001, 123, 6314-6326.

53.  Hixson, Christopher Adam; Wheeler, R.A.; "Rigorous Classical-Mechanical Derivation of a Multiple Copy Algorithm for Sampling Statistical Mechanical Ensembles"; Phys. Rev. E: Stat. Phys. 2001, 64, 026701/1-026701/6.

54.  Walden, Susan E.; Wheeler, R.A.; "Protein Conformational Gate Controlling Binding Site Preference and Migration of Ubiquinone-B in the Photosynthetic Reaction Center of Rhodobacter sphaeroides"; J. Phys. Chem. B 2002, 106, 3001-3006.

55.  Dong, Haitao; Hyun, Jin-Kee; Rhodes, Christopher P.; Frech, Roger; Wheeler, R.A.; "Molecular Dynamics Simulations and Vibrational Spectroscopic Studies of Local Structure in Tetraglyme:Sodium Triflate (CH3O(CH2CH2O)4CH3:NaCF3SO3) Solutions"; J. Phys. Chem. B 2002, 106, 4878-4885.

56.  York, Shawna; Boesch, Scott E.; Wheeler, R.A.; Frech, Roger; "Effect of Lithium Triflate and Lithium Bromide on the Vibrational Frequencies of Dimethylethylenediamine (DMEDA)"; J. Chem. Soc., Phys. Chem. Commun. 2002, 5, 99-111 (electronic publication available at http://www.rsc.org/is/journals/current/ PhysChemComm/pcccon.htm).

57. Sanders, Rebecca A.; Boesch, Scott E.; Snow, Albert G.; Hu, Lieyu (Richard); Frech, Roger; Wheeler, R.A.; Glatzhofer, Daniel T.; "N,N,N',N',N"-Pentamethyldiethyltriamine (PMDETA) as a Model Compound for Linear Poly(N-Methylethylenimine), LPMEI"; Polym. Preprints 2003, 44, 966-967.

58.  Wheeler, R.A.; Dong, Haitao; Boesch, Scott E.; "Quasiharmonic Vibrations of Water, Water Dimer, and Liquid Water from Principal Component Analysis of Quantum or QM/MM Trajectories"; ChemPhysChem 2003, 4, 382-384. Featured in Chemical & Engineering News, Feb. 9, 2004, pp. 30-31.

59.  Wheeler, R.A.; Dong, Haitao; "Optimal Spectrum Estimation in Statistical Mechanics"; ChemPhysChem 2003, 4, 1227-1230. Featured in Chemical & Engineering News, Feb. 9, 2004, pp. 30-31.

60.  York, Shawna; Boesch, Scott E.; Wheeler, R.A.; Frech, Roger; "Vibrational Assignments of High Molecular Weight Linear Polyethylenimine (LPEI) Based on Monomeric and Tetrameric Model Compounds"; Macromolecules 2003, 36, 7348-7351.

61.  Rahaman, Asif; Wheeler, R.A.; "Potential Energy Landscape for Conformationally Gated, Secondary Ubiquinone Binding in the Photosynthetic Reaction Center of Rhodobacter sphaeroides"; ChemPhysChem 2004, 5, 249-252.

62.  Hixson, Christopher Adam; Wheeler, R.A.; "Practical Multiple-Copy Methods for Sampling Classical Statistical Mechanical Ensembles"; Chem. Phys. Lett. 2004, 386, 330-335.

63.  Hixson, Christopher Adam; Chen, Jermont; Huang, Zunnan; Wheeler, R.A.; "New Perspectives on Multiple-Copy Mean-Field Molecular Dynamics Methods"; J. Molec. Graphics and Modeling 2004, 22, 349-357 (invited review).

64.  Wheeler, R.A.; "Simulating Thermochemistry of p-Benzoquinone Reduction in Water and Ubiquinone Binding in the Photosynthetic Reaction Center" in Molecular Bioenergetics:  Simulations of Electron, Proton, and Energy Transfer; R.A. Wheeler, ed.; ACS Symposium Series: Washington, DC, 2004, pp. 51-69.

65.  Sinha, Pankaj; Boesch, Scott E.; Gu, Changming; Wheeler, R.A.; Wilson, Angela K.; "Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation-Consistent Basis Sets"; J. Phys. Chem. A 2004, 108, 9213-9217.

66.  Dong, Haitao; Wheeler, R.A.; "Ultrafast Vibrational Energy Transfer from O-H Stretching Vibrations of Liquid Water"; Chem. Phys. Lett. 2005, 413, 176-181.

67.  Rahaman, Asif; Wheeler, R.A.; "Wavelet Transforms for Determining Time-Dependent Vibrational Frequencies"; J. Chem. Theory Comput. 2005, 1, 769-771.

68.  Carter, Shawn M.; Lee, Jonghyuk; Hixson, Christopher Adam; Powell, Douglas R.; Wheeler, R.A.; Shaw, Michael J.; Richter-Addo, George B.; "Fiber-optic infrared reflectance spectroelectrochemical studies osmium and ruthenium nitrosyl porphyrins containing alkoxide and thiolate ligands"; J. Chem. Soc. Dalton Trans. 2006, 1338-1346.

69.  Yoneda, Juliane D.; Albuquerque, M.G.; Leal, Katia Z.; Seidl, Peter R.; Wheeler, R.A.; Boesch, Scott E.; de Alencastro, R.B.; de Souza, M.C.B.V.; Ferreira, Vitor F.; "Molecular dynamics simulations of a nucleoside analogue of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid synthesized as a potential antiviral agent:  conformational studies in vacuum and in water"; J. Molec. Struc. (Theochem) 2006, 778, 97-103.

70.  Huang, Zunnan; Wong, Chung; Wheeler, R.A.; "Flexible protein-flexible ligand docking with disrupted velocity simulated annealing"; Proteins: Structure, function, bioinformatics 2008, 71, 440-454.

71.  Bender, Shana L.; Keough, James, M.; Boesch, Scott E.; Wheeler, Ralph A.; Barry, Bridgette; "The vibrational spectrum of the secondary electron acceptor, A1, in photosystem I"; J. Phys. Chem B 2008; 112; 3844-3852.

72.  Hixson, C. Adam; Wheeler, R.A.; "Pressure annealing as a complement to temperature annealing to find low-energy structures of oligomeric molecules"; J. Chem. Theory Comput. 2009; 5; 1883-1894.

73.  Boesch, Scott E.; Wheeler, R.A.; "Isotropic 13C hyperfine coupling constants distinguish neutral from anionic ubiquinone-derived radicals"; ChemPhysChem 2009, 10, 3187-3189.

74.  Giffin, Guinevere A.; Boesch, Scott E.; Bopege, Dharsani, N.; Powell, Douglas R.; Wheeler, R.A.; Frech, Roger; "Vibrational spectroscopy of secondary amine salts: 1. Assignment of NH2+ stretching frequencies in crystalline phases"; J. Phys. Chem. B 2009,113, 15914-15920.

75.  Laury, Marie L.; Boesch, Scott E.; Haken, Ian; Sinha, Pankaj; Wheeler, R.A.; Wilson, Angela K.; "Harmonic vibrational frequencies:  Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets"; J. Comput. Chem. 2011, 32, 2339-2347.