Mary T. Rodgers

Professor

Physical and Analytical Chemistry

5101 Cass Avenue, 33 Chemistry

Department of Chemistry

Wayne State University

Detroit, MI 48202

( (313) 577-2431 (Office)

     (313) 577-0780 (Lab)

FAX : (313) 577-8822

E-Mail : mrodgers@chem.wayne.edu

Fields of Interest

·         Mass Spectrometry

Guided Ion Beam Mass Spectrometry

Quadrupole Ion Trap Mass Spectrometry

·         Thermochemistry

·         Ion-Molecule Reactions / Collision-Induced Dissociation

·         Chemical Reaction Dynamics

·         Electronic Structure Calculations / Reaction Path Modeling

Education

Mentors: Michael E. Kurz, Professor of Chemistry and former Department Chair, Emeritus

              Robert D. Ritt, Professor of Mathematics, deceased

Mentor: Aron Kuppermann, Professor of Chemical Physics

Mentor: J. L. (Jack) Beauchamp, Mary and Charles Ferkel Professor of Physical Chemistry

Mentor: Peter B. Armentrout, Distinguished Professor, Cannon Fellow, and Department Chair

Awards

Research Interests

Research in Dr. Rodgers group is interdisciplinary in nature, making use of state of the art physical and analytical techniques to study problems of biological importance. Research efforts are aimed at achieving a better understanding of the interplay of structure and function in biological systems.  In particular, studies are directed towards elucidation of structure, intrinsic reactivity, and thermochemistry of biological metal-ligand and ligand-ligand complexes; the mechanisms, energetics and control of fundamental dissociation processes in biopolymers; and the effects of solvation on these systems.  Experimental studies make use of ion beam and mass spectrometry techniques.  Experimental results are enhanced and supported by theoretical calculations.

Non-covalent Interactions. Weak, non-covalent forces play key roles in the accurate replication of DNA, folding of proteins into complex three-dimensional structures, specific recognition of substrates by enzymes, transport of various ions and molecules across cell membranes, and detection of signal molecules. Our studies examine the strengths of interactions between protons or metal ions with building blocks of large biopolymers (amino acids, nucleic acid bases, etc.), as well as antibiotics, enzyme inhibitors, and small biopolymers where multiple non-covalent interactions may occur. Base pairing in nucleic acids is the most important example of molecular recognition. Energetics of base pairing is being examined to determine how stabilities of base pairs vary in the presence of a proton or metal ion and how these interactions are affected by neighboring base pairs.

Biopolymer Dissociation. Knowledge of the sequence and structure of proteins, nucleic acids, and carbohydrates is necessary to obtain an understanding of their structure and function. Great strides are currently being made to develop techniques to determine the sequence and three-dimensional structures of these biopolymers. Our studies are also directed toward determination of the mechanisms, energetics and control of fundamental dissociation processes in biopolymers. These studies may lead to a better understanding of various metabolic pathways and provide information to help improve both solution and gas phase sequencing techniques.

Solvation. Water profoundly influences all molecular interactions in biological systems. Two properties of water are especially important in this regard, its polarity and its ability to form hydrogen bonds to itself and other polar molecules. Water significantly weakens electrostatic forces and hydrogen bonding between polar molecules by shielding and competing for their attractions. The energetics of dissociation in partially solvated systems is being studied to enhance our understanding of the effect of solvation on biochemical processes, to provide insight into folding and conformational stability of biological macromolecules, the energetics of solvation and structural information on the solvated complex.

Theoretical Calculations. High level theoretical electronic structure calculations are performed to obtain model structures and energetics of the various species and processes under investigation to provide insight into the reaction or dissociation mechanisms by which these processes occur. In addition, vibrational analyses of the geometry-optimized structures provide vibrational frequencies and rotational constants of the various species involved. These molecular parameters are needed to accurately model the experimental processes under investigation.

Dissociation Thresholds. To determine quantitative thermochemistry from kinetic energy dependent CID studies, a precise determination of the dissociation threshold is required. The threshold represents the endothermicity of dissociation i.e. the primary bond dissociation energy, assuming that activation barriers are not present. To determine the CID threshold energies, cross sections are modeled using Equation 1,

                                                                                                                    (1)

where s0 and n are adjustable parameters, E is the relative kinetic energy, E0 is the CID threshold, and the summation is over the ro-vibrational states i of the ion having energies Ei, and relative populations gi, where S gi = 1. The threshold region of a variety of endothermic ion-molecule reactions, including CID, has been accurately reproduced using this model. Several effects must be accounted for before this model function can be compared to the data. These effects include: energy broadening due to the thermal motion of the neutral collision gas and the kinetic energy distribution of the reactant ions, multiple energizing collisions, energy randomization into the internal modes of the reactant ion, as well as multiple competing reaction pathways. The treatment of many of these effects (including the analysis of rotational, competitive and lifetime effects in CID) has been worked out previously. Our research efforts involved the continued development of techniques to extend quantitative thermochemical analysis techniques to larger systems. In particular, improvements in the treatment of and methods for estimating molecular parameters for systems expected to dissociate via tight TSs are still necessary. This will be particularly important for systems, which undergo rearrangement during dissociation, e.g. biopolymer dissociation reactions.

 

Research Publications

Thomson Scientific, the publishers of the Institute of Scientific Information Web of Knowledge have indicated that publications numbered 19 and 20 below have received 82 and 72 citations, respectively, since 2000 placing them in the top 1% of papers cited within this field.  According to “Essential Science Indicators” this indicates that these works are highly influential and making a significant impact in my field.

Publication number 19 was the 10th most cited paper in 2003 in the Journal of Physical Chemistry having received 71 citations in 2003, and was only 6 citations behind the most cited paper.

  1. Michael Kurz and Mary Rodgers, "Photochemical Aromatic Cyclohexylation," J. Chem. Soc. Chem. Comm. 18, 1227 (1985).
  2. M. T. Rodgers, Sherrie Campbell, Elaine M. Marzluff and J. L. Beauchamp, "Low-Energy Collision-Induced Dissociation of Deprotonated Dinucleotides: Determination of the Energetically-Favored Dissociation Pathways and the Relative Acidities of the Nucleic Acid Bases," Int. J. Mass Spec. Ion Proc. 137, 121 (1994).
  3. Sherrie Campbell, Elaine M. Marzluff, M. T. Rodgers, and J. L. Beauchamp and Margaret E. Rempe, Kimberly F. Schwinck and D. L. Lichtenberger, "Proton Affinities and Photoelectron Spectra of Phenylalanine, N-Methyl- and N,N-Dimethyl-Phenylalanine. Implications for N-Methylation as an Approach to Charge Localization in Peptides." J. Am. Chem. Soc. 116, 5257 (1994).
  4. Elaine M. Marzluff, Sherrie Campbell, M. T. Rodgers and J. L. Beauchamp, "Collisional Activation of Large Molecules is an Efficient Process." J. Am. Chem. Soc. 116, 6947 (1994).
  5. Elaine M. Marzluff, Sherrie Campbell, M. T. Rodgers and J. L. Beauchamp, "Low-Energy Dissociation of Small Deprotonated Peptides in the Gas Phase," J. Am. Chem. Soc. 116, 7787 (1994).
  6. Sherrie Campbell, M. T. Rodgers, Elaine M. Marzluff and J. L. Beauchamp, "Structural and Energetic Constraints on Gas-Phase Hydrogen/Deuterium Exchange Reactions of Protonated Peptides with D2O, CD3OD, CD3CO2D and ND3." J. Am. Chem. Soc. 116, 9765 (1994).
  7. M. T. Rodgers, Sherrie Campbell, Elaine M. Marzluff and J. L. Beauchamp, "Site-Specific Protonation Directs Low-Energy Dissociation Pathways of Dinucleotides in the Gas Phase." Int. J. Mass Spec. Ion Processes 148, 1 (1995).
  8. Sherrie Campbell, M. T. Rodgers, Elaine M. Marzluff and J. L. Beauchamp, "Deuterium Exchange Reactions as a Probe of Biomolecule Structure. Fundamental Studies of Gas Phase H/D Exchange Reactions of Protonated Glycine Oligomers with D2O, CD3OD, CD3CO2D, and ND3." J. Am. Chem. Soc. 117, 12840 (1995).
  9. M. T. Rodgers and Sherrie Campbell, J. L. Beauchamp, "Site-Specific Lithium Ion Attachment Directs Low-Energy Dissociation Pathways of Dinucleotides in the Gas Phase. Applications to Nucleic Acid Sequencing by Mass Spectrometry." Int. J. Mass Spectrom. Ion Processes 161, 193 (1997).
  10. M. T. Rodgers, K. M. Ervin and P. B. Armentrout "Statistical Modeling of Collision-Induced Dissociation Thresholds", J. Chem. Phys. 106, 4499 (1997).
  11. M. T. Rodgers and P. B. Armentrout "Collision-Induced Dissociation Measurements on Li+(H2O)n, n= 1-6: The First Direct Measurement of the Li+-OH2 Bond Energy." J. Phys. Chem. A 101, 1238 (1997).
  12. M. T. Rodgers and P. B. Armentrout "Absolute Binding Energies of Lithium Ions to Short Chain Alcohols, CnH2n+2O, n=1-4, Determined by Threshold Collision-Induced Dissociation", J. Phys. Chem. A 101, 2614 (1997).
  13. J. Xu, M. T. Rodgers, J. B. Griffin and P. B. Armentrout "Guided Ion Beam Studies of the Reactions of Vn+ n = 2 - 17 with O2 : Bond Energies and Dissociation Pathways", J. Chem. Phys. 108, 9339 (1998).
  14. M. T. Rodgers and P. B. Armentrout "Statistical Modeling of Competitive Threshold Collision-Induced Dissociation", J. Chem. Phys. 109, 1787 (1998).
  15. M. T. Rodgers, B. Walker and P. B. Armentrout, "Reactions of Cu+(1S, 3D) with O2, CO, CO2, H2O, N2, NO and N2O Studied by Guided Ion Beam Mass Spectrometry", Int. J. Mass Spectrom. 182/183, 99-120 (1999). (B. S. Freiser Memorial Issue)
  16. M. T. Rodgers and P. B. Armentrout, "Absolute Alkali Metal Ion Binding Affinities of Several Azoles Determined by Threshold Collision-Induced Dissociation", Int. J. Mass Spectrom. 185/186/187, 359-380 (1999). (M. T. Bowers Honor Issue)
  17. M. T. Rodgers and P. B. Armentrout, "Absolute Binding Energies of Sodium Ions to Short Chain Alcohols, CnH2n+2O, n=1-4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory", J. Phys. Chem. A. 103, 4955-4963 (1999).
  18. R. Amunugama and M. T. Rodgers, "Absolute Alkali Metal Ion Binding Affinities of Several Azines Determined by Threshold Collision-Induced Dissociation", Int. J. Mass Spectrom. 195/196, 439-457 (2000). (R. R. Squires Memorial Issue)
  19. P. B. Armentrout and M. T. Rodgers, "An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory", J. Phys. Chem. A, 104, 2238-2247 (2000).
  20. M. T. Rodgers and P. B. Armentrout, "Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation", Mass Spectrom. Rev. 19, 215-247 (2000).
  21. M. T. Rodgers and P. B. Armentrout, "Noncovalent Interactions of the Nucleic Acid Bases (Uracil, Thymine, and Adenine) with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies", J. Am. Chem. Soc. 122, 8548-8558 (2000).
  22. J. R. Stanley, R. Amunugama and M. T. Rodgers, "Periodic Trends in the Metal Ion Binding Affinities of Pyridine Determined by Threshold Collision-Induced Dissociation Experiments and Density Functional Theory", J. Am. Chem. Soc. 122, 10969-10978 (2000).
  23. M. T. Rodgers, "Substituent Effects in the Binding of Alkali Metal Ions to Pyridines, Studied by Threshold Collision-Induced Dissociation and Ab Initio Theory: The Methylpyridines", J. Phys. Chem. A 105, 2374-2383 (2001).
  24. M. T. Rodgers, "Substituent Effects in the Binding of Alkali Metal Ions to Pyridines, Studied by Threshold Collision-Induced Dissociation and Ab Initio Theory: The Aminopyridines", J. Phys. Chem. A 105, 8145-8153 (2001).
  25. R. Amunugama and M. T. Rodgers, "Periodic Trends in the Metal Ion Binding Affinities of Pyrimidine Determined by Threshold Collision-Induced Dissociation Experiments and Density Functional Theory", J. Phys. Chem. A 105, 9883-9892 (2001).
  26. A. B. Valina, R. Amunugama, H. Huang, and M. T. Rodgers, "Collision-Induced Dissociation and Theoretical Studies of Na+—Acetonitrile Complexes", J. Phys. Chem. A 105, 11057-11068 (2001).
  27. G. Vitale, A. B. Valina, H. Huang, R. Amunugama, and M. T. Rodgers, "Solvation of Copper Ions by Acetonitrile. Structures and Sequential Binding Energies of Cu+(CH3CN)x, x =1-5 from Collision-Induced Dissociation and Theoretical Studies", J. Phys. Chem. A 105, 11351-11364 (2001).
  28. M. T. Rodgers and P. B. Armentrout, "Influence of d Orbital Occupation on the Binding of Metal Ions to Adenine", J. Am. Chem. Soc. 124, 2678-2691 (2002).
  29. H. Huang and M. T. Rodgers, "Sigma versus Pi Interactions in Alkali Metal Ion Binding Affinities of Azoles: Threshold Collision-Induced Dissociation and Ab Initio Theory Studies", J. Phys. Chem. A 106, 4277-4289 (2002).
  30. Y. Chu, Z. Yang, and M. T. Rodgers, "Solvation of Copper Ions by Acetone. Structures and Sequential Binding Energies of Cu+(acetone)x, x = 1-4 from Collision-Induced Dissociation and Theoretical Studies" J. Am. Soc. Mass Spectrom. 13, 453-468 (2002).
  31. R. Amunugama and M. T. Rodgers, "Influence of Substituents on Cation-Pi Interactions. 1. Absolute Binding Energies of Alkali Metal Cation-Toluene Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" J. Phys Chem. A 106, 5529-5539 (2002).
  32. R. Amunugama and M. T. Rodgers, "Influence of Substituents on Cation-Pi Interactions. 2. Absolute Binding Energies of Alkali Metal Cation-Fluorobenzene Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" J. Phys Chem. A 106, 9092-9103 (2002).
  33. R. Amunugama and M. T. Rodgers, "Influence of Substituents on Cation-Pi Interactions. 3. Absolute Binding Energies of Alkali Metal Cation-Aniline Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" Int. J. Mass Spectrom. 227, 339-360 (2003). (Thermochemistry and Solvation of Gas Phase Ions)
  34. M. T. Rodgers and P. B. Armentrout, "Gas Phase Coordination Chemistry" in Comprehensive Coordination Chemistry II: From Biology to Nanotechnology. Vol.1: Fundamentals, Volume Editor, A. B. P. Lever, p. 141-158, 2003.
  35. R. Amunugama and M. T. Rodgers, "The Influence of Substituents on Cation-Pi Interactions. 4. Absolute Binding Energies of Alkali Metal Cation-Phenol Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" J. Phys Chem. A 106, 9718-9728 (2002). (J. L Beauchamp Festschrift)
  36. R. Amunugama and M. T. Rodgers, "The Influence of Substituents on Cation-Pi Interactions. 5. Absolute Binding Energies of Alkali Metal Cation-Anisole Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" Int. J. Mass Spectrom. 222, 431-450 (2003). (J. L. Beauchamp Honor Issue)
  37. R. Amunugama and M. T. Rodgers, "Cation-Pi Interactions with a Model for an Extended Pi Network. Absolute Binding Energies of Alkali Metal Cation-Naphthalene Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" Int. J. Mass. Spectrom. 227, 1-20 (2003). (R. C. Dunbar Honor Issue)
  38. N. S. Rannulu, R. Amunugama, Z. Yang, and M. T. Rodgers, “Influence of s and d Orbital Occupation on the Binding of Metal Ions to Imidazole”, J. Phys. Chem. A 108, 6385-6396 (2004).
  39. C. Ruan and M. T. Rodgers, "Cation-Pi Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids, Phenylalanine, Tyrosine, and Tryptophan" J. Am. Chem. Soc. 126, 14600-14610 (2004).
  40. Z. Yang and M. T. Rodgers, "Theoretical Studies of the Unimolecular and Bimolecular Tautomerization of Cytosine" Phys. Chem. Chem. Phys. 6, 2749-2757 (2004).
  41. M. T. Rodgers and P. B. Armentrout, "A Thermodynamic “Vocabulary for Metal Ion Interactions in Biological Systems" Acc. Chem. Res. 37, 989-998 (2004).
  42. Z. Yang and M. T. Rodgers, "The Influence of Halogenation on the Properties of Uracil and Its Noncovalent Interactions with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies" J. Am Chem. Soc. 126, 16217-16226 (2004).
  43. N. S. Rannulu and M. T. Rodgers, "Solvation of Copper Ions by Imidazole: Structures and Sequential Binding Energies of Cu+(imidazole)x, x=1-4. Competition Between Ion Solvation and Hydrogen Bonding" Phys. Chem. Chem. Phys. 7, 1014-1025 (2005). (Vladimir E. Bondybey Special Issue).
  44. M. T. Rodgers, "The Influence of Methylation on Noncovalent Interactions of Uracil with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies" Int. J. Mass Spectrom. 241, 225-242 (2005). (W. L. Hase Honor Issue)
  45. C. Ruan, Z. Yang, N. Hallowita, and M. T. Rodgers, "Cation-Pi Interactions with a Model for the Side Chain of Tryptophan: Structures and Absolute Binding Energies of Alkali Metal Cation-Indole Complexes" J. Phys. Chem. A 109, 11539-11550 (2005). (Jack Simons Festschrift)
  46. S. D. M. Chinthaka, Y. Chu, N. S. Rannulu, and M. T. Rodgers, “Sodium Cation Affinities of MALDI Matrices Determined by Guided Ion Beam Mass Spectrometry: Applications to Benzoic Acid Derivatives” J. Phys. Chem. A 110, 1426-1437 (2006). (W. L. Hase Festschrift)
  47. Z. Yang and M. T. Rodgers, "The Influence of Thioketo-Substitution on Noncovalent Interactions of Uracil with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies" J. Phys. Chem. A 110, 1455-1468 (2006). (W. L. Hase Festschrift)
  48. M. T. Bennett, M. T. Rodgers, A. S. Hebert, L. E. Ruslander, L. Eisele, and A. C. Drohat, “Specificity of Human Thymine DNA Glycosylase Depends on N-Glycosidic Bond Stability” J. Am. Chem. Soc. 128, 12510-12519 (2006).
  49. N. S. Rannulu and M. T. Rodgers,  "Noncovalent Interactions of Cu+ with N-Donor Ligands (Pyridine, 2,2-Dipyridine, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies" J. Phys. Chem. A 111(18), 8145-8153 (2007).
  50. Z. Yang, C. Ruan, H. Ahmed, and M. T. Rodgers, "Probing Activated Dissociation of Protonated Indole using Threshold Collision-Induced Dissociation and Theoretical Studies" Int. J. Mass Spectrom. 265, 388-400 (2007). (J. H. Futrell Honor Issue)
  51. S. D. M. Chinthaka, Y. Chu, and M. T. Rodgers, “Potassium Cation Affinities of MALDI Matrices Determined by Guided Ion Beam Mass Spectrometry: Applications to Benzoic Acid Derivatives” J. Phys. Chem. A in press (JP066903h) (2007).
  52. C. Ruan, Z. Yang, and M. T. Rodgers, "Absolute Binding Energies of Alkali Metal Cation-Pyrrole Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies" Int. J. Mass Spectrom. (2007), doi:10.1016/ijms.2007.02.041. (S. G. Lias Memorial Issue)
  53. M. T. Rodgers and P. B. Armentrout, "A Critical Evaluation of the Experimental and Theoretical Determination of Lithium Cation Affinities" Int. J. Mass Spectrom. (2007), doi:10.1016/ijms.2007.02.034. (S. G. Lias Memorial Issue)
  54. C. Ruan, Z. Yang, and M. T. Rodgers, "Copper Cation-Pi Interactions As Studied by Threshold Collision-Induced Dissociation and Theoretical Studies: Influence of the d Orbital Occupation on the Nature and Strength of Binding" Phys. Chem. Chem. Phys. submitted for publication (B709820K).
  55. C. Ruan, H. Huang, and M. T. Rodgers, “Modeling Metal Cation-Phosphate Interactions in Nucleic Acids in the Gas Phase: Alkali Metal Cations and Trimethyl Phosphate”, J. Am. Soc. Mass Spectrom. submitted for publication (2007-3447).
  56. Z. Yang, Y. Chu, and M. T. Rodgers, "Bond Dissociation Energies and Equilibrium Structures of Cu+(MeOH)x, x = 1-6 in the Gas Phase: Competition Between Solvation of the Metal Ion and Hydrogen Bonding Interactions" J. Phys. Chem. A manuscript in preparation.
  57. S. D. M. Chinthaka and M. T. Rodgers, “Sodium Cation Affinities of Commonly Used MALDI Matrices Determined by Guided Ion Beam Mass Spectrometry” J. Phys. Chem. A manuscript in preparation.
  58. N. Hallowita, D. Carl, and M. T. Rodgers, “Dipole Effects on Cation-Pi Interactions: Structures and Bond Dissociation Energies of Complexes of Alkali Metal Cation to N-methylaniline and N,N-dimethylaniline” J. Phys. Chem. A manuscript in preparation.
  59. E. Udonkang, C. Ruan, N. Hallowita, and M. T. Rodgers, “Inductive Effects on Cation-Pi Interactions: Structures and Bond Dissociation Energies of Alkali Metal Cation-Halobenzene Complexes” Int. J. Mass Spectrom. manuscript in preparation.
  60. N. S. Rannulu and M. T. Rodgers,  "Noncovalent Interactions of Ni+ with N-Donor Ligands (Pyridine, 2,2-Dipyridine, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies" J. Phys. Chem. A manuscript in preparation.
  61. Z. Yang and M. T. Rodgers, "Tautomerization in the Formation and Collision-Induced Dissociation of Alkali Metal Ion-Cytosine Complexes" J. Am Chem. Soc. manuscript in preparation.
  62. Z. Yang, Y. Chu, and M. T. Rodgers, "Bond Dissociation Energies and Equilibrium Structures of Cu+(EtOH)x, x = 1-6 in the Gas Phase: Competition Between Solvation of the Metal Ion and Hydrogen Bonding Interactions" J. Phys. Chem. A manuscript in preparation.
  63. Z. Yang and M. T. Rodgers, "Theoretical Studies of the Unimolecular and Intermolecular Tautomerization of Hypoxanthine" J. Phys. Chem. A manuscript in preparation.
  64. Z. Yang and M. T. Rodgers, "Theoretical Studies of the Unimolecular and Intermolecular Tautomerization of Guanine" J. Phys. Chem. A manuscript in preparation.
  65. Z. Yang and M. T. Rodgers, "Tautomerization in the Formation and Collision-Induced Dissociation of Alkali Metal Ion-Guanine Complexes" J. Am Chem. Soc. manuscript in preparation.
  66. Z. Yang and M. T. Rodgers, "Substituent Effects in the Binding of Alkali Metal Ions to Pyridines, Studied by Threshold Collision-Induced Dissociation and Ab Initio Theory: The Hydroxypyridines" J. Phys. Chem. A manuscript in preparation.
  67. Z. Yang and M. T. Rodgers, "Substituent Effects in the Binding of Alkali Metal Ions to Pyrimidines, Studied by Threshold Collision-Induced Dissociation and Ab Initio Theory: 2-Hydroxypyrimidine" J. Phys. Chem. A manuscript in preparation.

 Tributes

  1. Peter B. Armentrout and Mary T. Rodgers, "A Renaissance Man in Ion Chemistry – A Tribute to Jesse (Jack) L. Beauchamp," J. Phys. Chem. A 106, 9623-9624 (2002).
  2. Peter B. Armentrout, Michael T. Bowers, and Mary T. Rodgers, "A Celebration of the Scientific and Personal Contributions of Jesse (Jack) L. Beauchamp," Int. J. Mass Spec. 222, ix-xi (2003).
  3. Mary T. Rodgers, "A Celebration of the Scientific and Personal Contributions of William L. Hase" Int. J. Mass Spec. 241, ix-xiv (2005).
  4. Mary T. Rodgers and Gang-yu Liu, "Chemical Dynamics Simulations in the Gas Phase and on Complex Surfaces A Tribute to William Hase" J. Phys. Chem. A 110, 1201-1202 (2006).

 

Presentations

Seminars at Universities

1.      "Energy-Dependent Collision-Induced Dissociation of Biomolecules Using Guided Ion Beam Mass Spectrometry" physical chemistry seminar, Wayne State University, Detroit, MI, September 24, 1997.

2.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, Illinois State University, Normal, IL, October 31, 1997.

3.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, Northern Illinois University, DeKalb, IL, November 17, 1997.

4.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", invited speaker, departmental chemistry seminar, Oakland University, Rochester, MI, February 11, 1998.

5.      "The Study of Molecular Interactions in Biological Systems Using Threshold Collision-Induced Dissociation and Guided Ion Beam Tandem Mass Spectrometry", physical chemistry seminar, Wayne State University, Detroit, MI, September 16, 1998.

6.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, Western Michigan University, Kalamazoo, MI, September 21, 1998.

7.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, Purdue University, West Lafayette, IN, February 10, 1999.

8.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, Cleveland State University, Cleveland, OH, February 12, 1999.

9.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, University of Missouri, Saint Louis, MO, February 22, 1999.

10. "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", departmental chemistry seminar, University of Akron, Akron, OH, April 7, 1999.

11. "The Study of Molecular Interactions in Biological Systems Using Threshold Collision-Induced Dissociation and Guided Ion Beam Tandem Mass Spectrometry", physical chemistry seminar, Wayne State University, Detroit, MI, September 15, 1999.

12. "Thermochemistry of Noncovalent Metal-Ligand Interactions in the Gas Phase", physical chemistry seminar, Wayne State University, Detroit, MI, October 4, 2000.

13. "Thermochemistry of Noncovalent Metal-Ligand Interactions in the Gas Phase", physical chemistry seminar, Michigan State University, Lansing, MI, November 28, 2000.

14. "Thermochemistry of Noncovalent Metal-Ligand Interactions in the Gas Phase", departmental chemistry seminar, University of Waterloo, Waterloo, ON, March 16, 2001.

15. "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", special symposium in honor of Aron Kuppermann on the occasion of his 75th birthday, California Institute of Technology, Pasadena, CA, March 31, 2001.

16. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", analytical chemistry seminar, University of Cincinnati, Cincinnati, OH, October 4, 2001.

17. "Threshold Collision-Induced Dissociation Studies of Noncovalent Complexes by Guided Ion Beam Tandem Mass Spectrometry" physical/analytical chemistry seminar speaker, University of Michigan, Ann Arbor, February 7, 2002.

18. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases" physical / analytical chemistry seminar, Texas A&M University, College Station, TX, February 26, 2002.

19. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", physical / analytical chemistry seminar, University of Texas, Austin, TX, February 28, 2002.

20. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", departmental chemistry seminar, College of William and Mary, Williamsburg, VA, April 12, 2002.

21. "Trends in the Metal Ion Binding Affinities of the Nucleobases. Threshold Collision-Induced Dissociation and Theoretical Studies", physical chemistry seminar, Technical University of Munich, Garching, Germany, July 31, 2002.

22. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", Frontiers in Chemistry Lecture, Wayne State University, Detroit, MI, September 30, 2002.

23. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", physical / analytical chemistry seminar, University of Utah, Salt Lake City, UT, October 7, 2002.

24. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", analytical chemistry seminar, Brigham Young University, Provo, UT, October 8, 2002.

25. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", departmental colloquium, Michigan State University, Lansing, MI, October 10, 2002.

26. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", physical / analytical chemistry seminar, Indiana University, Bloomington, IN, October 17, 2002.

27. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", departmental chemistry seminar, Grinnell College, Grinnell, IA, October 30, 2002.

28. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", physical / analytical chemistry seminar, York University, Toronto, Ontario, Canada, November 7, 2002.

29. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", physical chemistry seminar, University of Illinois, Champaign-Urbana, IL, November 20, 2002.

30. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", physical chemistry seminar, University of Western Ontario, London, ON, April 2, 2003.

31. "Threshold Collision-Induced Dissociation: From Dynamics to DNA Bases", departmental chemistry seminar, Southern Illinois University, Edwardsville, IL, October 27, 2004.

32. “Mass Spectrometry Studies of Metal-Ligand Interactions: Structures, Energetics, and Reaction Mechanisms” Frontiers in Chemistry seminar, Wayne State University, Detroit, MI, March 6, 2006.

33. "Threshold Collision-Induced Dissociation From Dynamics to DNA Bases", departmental chemistry seminar, Case Western Reserve University, Cleveland, OH, March 23, 2006.

34. "Threshold Collision-Induced Dissociation From Dynamics to DNA Bases", departmental chemistry seminar, Texas Tech University, Lubbock, TX, April 26, 2006.

35. “Noncovalent Interactions of Transition Metal Ions with N-Donor Ligands: Collision-Induced Dissociation and Theoretical Studies”, departmental chemistry seminar, Tulane University, New Orleans, LA, November, 13, 2006.

36. “TBA”, departmental chemistry seminar Calvin College, to be presented April 19, 2007.

37. “TBA”, departmental chemistry seminar, Hope College, to be presented April 20, 2007.

 

Invited at Meetings

1.      "Absolute Alkali Metal Ion Binding Affinities of Several Azoles Determined by Threshold Collision-Induced Dissociation", NATO Advanced Study Institute on Energetics of Stable Molecules and Reactive Intermediates, Castelo Branco, Portugal, July 14 – 24, 1998.

2.      "Absolute Binding Energies of Alkali Metal Ions to Azines Determined by Threshold Collision-Induced Dissociation", 217th ACS National Meeting, Anaheim, CA, March 21 – 25, 1999.

3.      "Threshold Collision-Induced Dissociation from Dynamics to DNA Bases", Michigan Mass Spectrometry Discussion Group, held at Wayne State University, presented on April 14, 1999.

4.      "Towards an Understanding of Metal Ion-DNA Interactions" 6th Winter Gordon Conference on Structures, Energetics and Dynamics of Gaseous Ions, Ventura, CA, February 25 – March 2, 2001.

5.      "Towards an Understanding of Metal Ion-Nucleic Acid Interactions", Inaugural Gordon Conference on Biological Molecules in the Gas Phase, New London, CT, June 10 – 15, 2001.

6.      "Noncovalent Interactions of Nucleic Acid Bases with Metal Ions: Threshold Collision-Induced Dissociation and Theoretical Studies" 2001 FACSS Meeting, Detroit, MI, October 8 – 12, 2001.

7.      "Trends in the Metal Ion Binding Affinities of the Nucleobases. Threshold Collision-Induced Dissociation and Theoretical Studies", 50th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, FL, June 2-6, 2002.

8.      "Trends in the Metal Ion Binding Affinities of the Nucleobases. Threshold Collision-Induced Dissociation and Theoretical Studies", European Research Conference on "Molecules of Biological Interest In the Gas Phase, Wildbad Kreuth, Germany, July 21-26, 2002.

9.      "Thermochemistry of Biological Ions", 15th Sanibel Conference on Mass Spectrometry, Sanibel, FL, January 24-28, 2003.

10. "Guided Ion Beam Threshold Collision-Induced Dissociation Measurements" 7th Winter Gordon Conference on Structures, Energetics and Dynamics of Gaseous Ions, Ventura, CA, March 2-6, 2003.

11. Invited speaker at the 51st ASMS Conference on Mass Spectrometry and Allied Topics, "Metal Cationization Catalyzes the Gas Phase Tautomerization of 2-Hydroxypridine to 2-Pyridone", Montreal, CA, June 8-12, 2003.

12. "Dissociation and Sequencing of Biological Molecules in the Gas Phase" 2nd Gordon Conference on Biological Molecules in the Gas Phase, New London, CT, July 20–25, 2003.

13. "Structures and Energetics of Metal Ion-Nucleobase Complexes" 227th National ACS Meeting, Anaheim, CA, March 28 – April 1, 2004.

14. "Cation-Pi Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids: Phenylalanine, Tyrosine, and Tryptophan", 3rd Euresco Meeting on Isolated Biomolecules and Biomolecular Interactions, Theory and Experiment, Exeter, United Kingdom, April 13-18, 2004.

15. "Cu+-Ligand Interactions: Structures and Bond Dissociation Energies. Solvation, Chelation, and Hydrogen Bonding Interactions", 22nd International Meeting on Mass spectrometry, Tokaj, Hungary, May 2-6, 2004.

16. "Cu+-Ligand Interactions: Structures and Bond Dissociation Energies. Solvation, Chelation, and Hydrogen Bonding Interactions", 31st FACSS Meeting, Portland, OR, October 3-7, 2004.

17. "Alkali Metal Cation-Amino Acid Interactions as Studied by Guided Ion Beam Mass Spectrometry and Theory", 229th National ACS Meeting, San Diego, CA, March 13-17, 2005.

18. "Tautomerization in the Formation and Collision-Induced Dissociation of Alkali Metal Ion-Nucleobase Complexes", 53rd ASMS Conference on Mass Spectrometry and Allied Topics, San Antonio, TX, June 5-9, 2005.

19. “The Importance of Thermochemical Measurements to Advances in Biological Mass Spectrometry”, 231st National ACS Meeting, Atlanta, GA, March 26-30, 2006.

20. “Infrared Multiphoton Dissociation Spectroscopy: Probing the Tautomeric States of Protonated and Alkali Metalated Heterocycles (2-Hydroxypyridine, Cytosine, and 1-Methylcytosine)”, 54th ASMS Conference on Mass Spectrometry and Allied Topics, Seattle, WA, May 28-June 1, 2006.

21. “Noncovalent Interactions of Transition Metal Ions with N-Donor Ligands: Collision-Induced Dissociation and Theoretical Studies”, 17th International IMSC Meeting, Prague, Czech Republic, August 27–September 1, 2006.

 

Oral Presentations Contributed at Meetings

1.      "Absolute Alkali Metal Ion Binding Affinities of Several Azoles Determined by Threshold Collision-Induced Dissociation", 46th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, FL, May 31 – June 4, 1998.

2.      "Absolute Metal Ion Binding Energies Determined by Threshold Collision-Induced Dissociation in a Guided Ion Beam Mass Spectrometer" 52nd Annual Midwest Universities Analytical Chemistry Conference, Detroit, MI, October 1 – 3, 1998.

3.      "Absolute Alkali Metal Ion Binding Affinities of Azines Determined by Threshold Collision-Induced Dissociation" 1999 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 22-24, 1999.

4.      "Absolute Binding Energies of Metal Ions to Azines Determined by Threshold Collision-Induced Dissociation and Density Functional Theory", 47th ASMS Conference on Mass Spectrometry and Allied Topics, Dallas, TX, June 13-17, 1999.

5.      "Absolute Binding Energies of Sodium Ions to Small Molecules", 47th ASMS Conference on Mass Spectrometry and Allied Topics, Dallas, TX, June 13-17, 1999.

6.      "Substituent Effects in the Binding of Alkali Metal Ions to Pyridines Determined by Threshold Collision-Induced Dissociation and Ab initio Theory" 48th ASMS Conference on Mass Spectrometry and Allied Topics, Long Beach, CA, June 11-15, 2000.

7.      "A Gas Phase Study of the Influence of Substituents on Cation-Pi Interactions Between Alkali Metal Ions and Substituted Benzenes", 2001 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 26-28, 2001, presented by R. Amunugama.

8.      "Metal Ion Binding Affinities and Activation of Phosphate Esters as Studied by Threshold Collision-Induced Dissociation and Theory", 2001 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 26-28, 2001, presented by H. Huang.

9.      "Trends in the Binding of Various Nitrogen Donor Chelating Ligands to Copper Ions Studied by Guided Ion Beam Mass spectrometry and Density Functional Theory", 2001 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 26-28, 2001, presented by J. E. Shanoski.

10. "Absolute Alkali Metal Ion Binding Energies of Substituted Uracils Determined by Threshold Collision-Induced Dissociation and Ab Initio Theory" 49th ASMS Conference on Mass Spectrometry and Allied Topics, Chicago, IL, May 27-31, 2001.

11. "Cationization Catalyzes the Tautomerization of o-Hydroxypyridine to o-Pyridone", 2002 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 25-27, 2002.

12. "Theoretical Studies of Cytosine Tautomerization in the Gas Phase”, 5th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 4, 2003, presented by Z. Yang.

13. "The Influence of Halogenation on Noncovalent Interactions of Uracil with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies” 2004 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 16-18, 2004, presented by Z. Yang.

14. "Sodium Ion Binding Affinities of MALDI Matrices: Applications to Benzoic Acid Derivatives", 2004 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 16-18, 2004, presented by S. D. M. Chinthaka.

15. "Cation-Pi Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids: Phenylalanine, Tyrosine, and Tryptophan" 3rd Euresco Meeting on Molecules of Biological Interest in the Gas Phase meeting in Exeter, United Kingdom, April 13 - 18, 2004.

16. "Cation-Pi Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids: Phenylalanine, Tyrosine, and Tryptophan", 52nd ASMS Conference on Mass Spectrometry and Allied Topics, Nashville, TN, May 23-27, 2004.

17. "Noncovalent Interactions of Copper Ions with N-Donor Ligands (Pyridine, 2,2-Dipyridyl, 4,4-Dipyridyl, and 1,10-phenanthroline): Collision-Induced Dissociation and Theoretical Studies", 7th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 8, 2005, to be presented by N. S. Rannulu.

18. “Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations with N-Methylaniline and N,N-Dimethylaniline Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 2006 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 13-15, 2006, presented by N. Hallowita.

19. “Copper Cation-Pi Interactions as Studied by Threshold Collision-Induced Dissociation and Theoretical Calculations: Influence of the d Orbital Occupation on the Nation and Strength of Binding”, 2006 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 13-15, 2006, presented by C. Ruan.

20. "Noncovalent Interactions of Copper Ions with N-Donor Ligands (Pyridine, 2,2-Dipyridyl, 4,4-Dipyridyl, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies", 2006 Michigan Mass Spectrometry Discussion Group, Lansing, MI, March 6, 2006, to be presented by N. S. Rannulu.

21. “Sodium Ion Affinities of Commonly Used MALDI Matrices Determined by Guided Ion Beam Tandem Mass Spectrometry. Implications for MALDI Mass Analyses”, 8th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 7, 2006, presented by S. D. M. Chinthaka.

22. “Sodium Ion Affinities of Commonly Used MALDI Matrices Determined by Guided Ion Beam Tandem Mass Spectrometry. Implications for MALDI Mass Analyses”, 2006 Anachem/SAS Symposium, Livonia, MI, November 9, 2006, presented by S. D. M. Chinthaka.

 

Posters Contributed at Meetings

1.         "Absolute Binding Energies of Alkali Metal Ions to Azines Determined by Threshold Collision-Induced Dissociation.", 5th Winter Gordon Conference on Structures, Energetics and Dynamics of Gaseous Ions, Ventura, CA, February 28 – March 5, 1999.

2.         "Substituent Effects in the Binding of Alkali Metal Ions to Pyridines Determined by Threshold Collision-Induced Dissociation and Ab initio Theory", 15th International Mass Spectrometry Conference, Barcelona, Spain, August 27 – September 1, 2000.

3.         "Absolute Solvation Enthalpies of Metal Ions by Acetonitrile Determined by Guided Ion Beam Mass Spectrometry and Theory", 2001 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 26-28, 2001.

4.         "A Gas Phase Study of the Influence of Substituents on Cation-Pi Interactions Between Alkali Metal Ions and Substituted Benzenes", 6th Winter Gordon Conference on Structures, Energetics and Dynamics of Gaseous Ions, Ventura, CA, February 25 – March 2, 2001, presented by R. Amunugama.

5.         "Influence of Substituents Cation-Pi Interactions Between Alkali Metal Ions and Substituted Benzenes Studied by Collision-Induced Dissociation", 49th ASMS Conference on Mass Spectrometry and Allied Topics, Chicago, IL, May 27-31, 2001, presented by R. Amunugama.

6.         "Metal Ion Binding Affinities and Activation of Phosphate Esters as Studied by Threshold Collision-Induced Dissociation and Theory", 49th ASMS Conference on Mass Spectrometry and Allied Topics, Chicago, IL, May 27-31, 2001, presented by H. Huang.

7.         "Absolute Solvation Enthalpies of Metal Ions by Acetonitrile Determined by Guided Ion Beam Mass Spectrometry", 49th ASMS Conference on Mass Spectrometry and Allied Topics, Chicago, IL, May 27-31, 2001, presented by A. B. Valina and G. Vitale.

8.         "Trends in the Binding of Various Nitrogen Donor Ligands to Copper Ions Studied by Guided Ion Beam Mass Spectrometry", 49th ASMS Conference on Mass Spectrometry and Allied Topics, Chicago, IL, May 27-31, 2001, presented by J. E. Shanoski.

9.         "Cation-Solvent Complexes in the Gas Phase: Bond Dissociation Energies and Equilibrium Structures of Cu+(MeOH)x and Cu+(EtOH)x, x=1-5", 49th ASMS Conference on Mass Spectrometry and Allied Topics, Chicago, IL, May 27-31, 2001, presented by Y. Chu and Z. Yang.

10.       "Collision-Induced Dissociation and Theoretical Studies of M+L, where M+ = Na+ and K+, and L = Hypoxanthine, Guanine, Purine, and Cytosine", 3rd Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, August 17, 2001, presented by Z. Yang.

11.       “Absolute Solvation Enthalpies for the Na+ and Mg+ Acetonitrile Complexes from Collision-Induced Dissociation and Theoretical Studies.”, Annual Biomedical Research Conference for Minority Students (ABRCMS), Orlando, FL, November 3, 2001, presented by A. B. Valina.

12.       "The Influence of Substituents on the Strength of Cation-Pi Interactions: Threshold Collision-Induced Dissociation and Theoretical Studies", 2002 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 25-27, 2002.

13.       “Periodic Trends in the Binding of Metal Ions to Imidazole: Guided Ion Beam Mass Spectrometry and Theoretical Studies”, 4th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 12, 2002, presented by N. S. Rannulu.

14.       “Metal Ion-Nucleobase Interactions: Guided Ion Beam Mass Spectrometry and Theoretical Studies”, 4th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 12, 2002, presented by Z. Yang.

15.       "Periodic Trends in the Binding of Metal Ions to Imidazole: Guided Ion Beam Mass Spectrometry and Theoretical Studies", 2003 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 17-19, 2003, presented by N. S. Rannulu.

16.       "Metal Ion-Nucleobase Interactions: Guided Ion Beam and Mass Spectrometry and Theoretical Studies", 2003 Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 17-19, 2003, presented by Z. Yang.

17.       "Periodic Trends in the Binding of Metal Ions to Imidazole: Guided Ion Beam Mass Spectrometry and Theoretical Studies", 15th Sanibel Conference on Mass Spectrometry, Sanibel, FL, January 24-28, 2003.

18.       "Bond Dissociation Energies and Equilibrium Structures of Cu+(MeOH)x, x = 1-6 in the Gas Phase: Competition Between Solvation of the Metal Ion and Hydrogen Bonding Interactions", 15th Sanibel Conference on Mass Spectrometry, Sanibel, FL, January 24-28, 2003.

19.       “Metal Ion-Nucleobase Interactions: Guided Ion Beam and Mass Spectrometry and Theoretical Studies”, 7th Winter Gordon Conference on Structures, Energetics and Dynamics of Gaseous Ions, Ventura, CA, March 2-6, 2003.

20.       “Bond Dissociation Energies and Equilibrium Structures of Cu+(MeOH)x, x = 1-6 in the Gas Phase: Competition Between Solvation of the Metal Ion and Hydrogen Bonding Interactions”, 7th Winter Gordon Conference on Structures, Energetics and Dynamics of Gaseous Ions, Ventura, CA, March 2-6, 2003.

21.        “The Influence of Methylation on the Properties of Uracil: Guided Ion Beam and Theoretical Studies”, 2nd Summer Gordon conference on: Biological Molecules in the Gas Phase, New London, CT, July 20-25, 2003.

22.       “Sodium and Potassium Ion Binding Affinities of MALDI Matrices: Applications to Benzoic Acid Derivatives”, 5th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 4, 2003, presented by S. D. M. Chinthaka.

23.       “Periodic Trends in the Binding of Metal Ions to Imidazole: Guided Ion Beam Mass Spectrometry and Theoretical Studies”, 5th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 4, 2003, presented by N. S. Rannulu.

24.       “Magnetic Sector Ion Trap Mass Spectrometry with Electrospray and Nanospray Ionization for High Sensitivity Analyses”, 5th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 4, 2003, presented by C. Ruan and H. Ahmed.

25.       “Microwave Discharge: A New Source for Our Guided Ion Beam Mass Spectrometer”, 5th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 4, 2003, presented by H. Ahmed.

26.       “Solvation of Copper Ions by Imidazole and Pyridine: Structures and Sequential Binding Energies of Cu+Lx, x = 1-4, from Collision-Induced Dissociation and Theoretical Studies”, 2004 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 16-18, 2004, presented by N. S. Rannulu.

27.       “Cation-Pi Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids: Phenylalanine, Tyrosine, and Tryptophan”, 2004 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 16-18, 2004.

28.       "Structures and Energetics of Metal Ion-Nucleobase Complexes", 3rd Euresco Meeting on Isolated Biomolecules and Biomolecular Interactions, Theory and Experiment, Exeter, United Kingdom, April 13-18, 2004.

29.       “Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations with N-Methylaniline and N,N-Dimethylaniline Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by N. Hallowita.

30.       “Sodium Ion Binding Affinities of MALDI Matrices: Applications to Benzoic Acid Derivatives”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by S. D. M. Chinthaka.

31.       “Noncovalent Interactions of Copper Ions with N-Donor Ligands (Pyridine, 2,2-Dipyridyl, 4,4-Dipyridyl, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by N. S. Rannulu.

32.       “Cation-Pi Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids: Phenylalanine, Tyrosine, and Tryptophan”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by C. Ruan.

33.       “Tautomerization in the Formation and Collision-Induced Dissociation of Alkali Metal Ion-Cytosine Complexes”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by Z. Yang.

34.       “Cation-Pi Interactions: Model Systems for Protein Side Chain Interactions”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by H. Ahmed.

35.       “Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations with N-Methylaniline and N,N-Dimethylaniline Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 2004 Anachem/SAS Symposium, Livonia, MI, November 8, 2004, presented by N. Hallowita.

36.       “Sodium Ion Binding Affinities of MALDI Matrices: Applications to Benzoic Acid Derivatives”, 2004 Anachem/SAS Symposium, Livonia, MI, November 8, 2004, presented by S. D. M. Chinthaka.

37.       “Noncovalent Interactions of Copper Ions with N-Donor Ligands (Pyridine, 2,2-Dipyridyl, 4,4-Dipyridyl, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies”, 2004 Anachem/SAS Symposium, Livonia, MI, November 8, 2004, presented by N. S. Rannulu.

38.       “Tautomerization in the Formation and Collision-Induced Dissociation of Alkali Metal Ion-Cytosine Complexes”, 2004 Anachem/SAS Symposium, Livonia, MI, November 8, 2004, presented by Z. Yang.

39.       “Cation-Pi Interactions with a Model for the Side Chain of Tryptophan: Absolute Binding Energies of Alkali Metal Cation-Indole Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 2004 Anachem/SAS Symposium, Livonia, MI, November 8, 2004, presented by C. Ruan.

40.       “Cation-Pi Interactions: Model Systems for Protein Side Chain Interactions”, 2004 Anachem/SAS Symposium, Livonia, MI, November 8, 2004, presented by H. Ahmed.

41.       “Cation-Pi Interactions: Model Systems for Protein Side Chain Interactions”, 6th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 2, 2004, presented by H. Ahmed.

42.       "Tautomerization in the Formation and Collision-Induced Dissociation of Alkali Metal Ion-Nucleobase Complexes (Cytosine, Guanine, and Hypoxanthine)", 8th Winter Gordon Conference on Gaseous Ions: Structures, Energetics, and Reactions, Ventura, CA, February 27-March 4, 2005, presented by Z. Yang.

43.       "Chemical Dynamics Simulation of Collisions Between Peptides Ions and a Fluorinated Self-Assembled Monolayer (F-SAM)", 8th Winter Gordon Conference on Gaseous Ions: Structures, Energetics, and Reactions, Ventura, CA, February 27-March 4, 2005, presented by J. Wang.

44.        “Cation-Pi Interactions: Structural and Thermochemical Studies of Model systems Relevant to the Function of Ion Transport Channels”, 229th ACS National Meeting, San Diego, CA, March 13-17, 2005, presented by T. Ditri.

45.       "Noncovalent Interactions of Cu+ with N-Donor Ligands: Collision-Induced Dissociation and Theoretical Studies", 53rd ASMS Conference on Mass Spectrometry and Allied Topics, San Antonio, TX, June 5-9, 2005, presented by N. S. Rannulu.

46.       "Cation-Pi Interactions with a Model for the Side Chain of Tryptophan: Structures and Absolute Binding Energies of Alkali Metal Cation-Indole Complexes", 53rd ASMS Conference on Mass Spectrometry and Allied Topics, San Antonio, TX, June 5-9, 2005, presented by C. Ruan.

47.       “Chemical Dynamics Simulation: SID of Protonated Peptides on Fluorinated Self-Assembled Monolayer Surfaces”, 20th Conference on the Dynamics of Molecular Collisions, Pacific Grove, CA, July 10-15, 2005, presented by J. Wang.

48.       “The Influence of Modification on the Properties of Uracil and Its Noncovalent Interactions with Alkali Metal Ions”, 3rd Summer Gordon Conference on : Biological Molecules in the Gas Phase, Lewiston, ME, July 20-25, 2005, presented by Z. Yang.

49.       “Sodium Ion Binding Affinities of Commonly Used MALDI Matrices: An Experimental and Theoretical Study”, 7th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 8, 2005, presented by S. D. M. Chinthaka.

50.       “Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations with N-Methylaniline and N,N-Dimethylaniline Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 7th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 8, 2005, presented by N. Hallowita.

51.       “Absolute Binding Energies and Activation of Phosphate Esters Studied by Threshold Collision-Induced Dissociation and Theoretical Calculations”, 7th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 8, 2005, presented by C. Ruan.

52.       “Chemical Dynamics Simulation: SID of Protonated Peptides on Fluorinated Self-Assembled Monolayer Surfaces”, 7th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 8, 2005, presented by J. Wang.

53.       “Cation-Pi Interactions: Structural and Thermochemical Studies of Model systems Relevant to the Function of Ion Transport Channels”, 2nd Wayne State University Undergraduate Research Conference, Detroit, MI, November 4, 2005, presented by T. Ditri.

54.        “Influence of Solvents (Water, Methanol, Acetone, and Acetonitrile) on the Binding of Copper Ions to Imidazole and Pyridine”, 2005 Anachem/SAS Symposium, Livonia, MI, November 10, 2005, presented by N. S. Rannulu.

55.       “Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations with N-Methylaniline and N,N-Dimethylaniline Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 2005 Anachem/SAS Symposium, Livonia, MI, November 10, 2005, presented by N. Hallowita.

56.       “Sodium Ion Binding Affinities of Commonly Used MALDI Matrices: An Experimental and Theoretical Study”, 2005 Anachem/SAS Symposium, Livonia, MI, November 10, 2005, presented by S. D. M. Chinthaka.

57.       “Absolute Binding Energies of Alkali Metal Cation-Pyrrole Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies”, 2005 Anachem/SAS Symposium, Livonia, MI, November 10, 2005, presented by C. Ruan.

58.       “Cation-Pi Interactions: Structural and Thermochemical Studies of Model systems Relevant to the Function of Ion Transport Channels”, 2005 Anachem/SAS Symposium, Livonia, MI, November 10, 2005, presented by T. Ditri (Awarded “Best Poster Presentation by an Undergraduate Student”).

59.       “Cation-Pi Interactions: Structural and Thermochemical Studies of Model systems Relevant to the Function of Ion Transport Channels”, 2006 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 13-15, 2006, presented by T. Ditri.

60.       “Inductive Effects on Cation-Pi Interactions: Structures and Bond Dissociation Energies of Alkali Metal Ion-Halobenzene Complexes”, 2006 Lake Arrowhead Conference on Ion Chemistry and Mass Spectrometry, Lake Arrowhead, CA, January 13-15, 2006, presented by E. Udonkang.

61.       “Influence of Solvents (Water, Methanol, Acetone, and Acetonitrile) on the Binding of Copper Ions to Imidazole and Pyridine”, 8th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 7, 2006, presented by N. S. Rannulu.

62.       “Inductive Effects on Cation-Pi Interactions: Structures and Bond Dissociation Energies of Alkali Metal Ion-Halobenzene Complexes”, 8th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 7, 2006, presented by E. Udonkang.

63.       “Metal Ion Binding Affinities and Activation of Phosphate Esters Studied by Threshold Collision-Induced Dissociation and Theory Calculations”, 8th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 7, 2006, presented by C. Ruan.

64.       “Studies of the Reactions of Solvated Potassium Ions with Benzene: Dissociation versus Nucleation”, 8th Annual Wayne State University Chemistry Graduate Research Symposium, Detroit, MI, October 7, 2006, presented by N. Hallowita.

65.       "Noncovalent Interactions of Copper Ions with N-Donor Ligands (Pyridine, 2,2-Dipyridyl, 4,4-Dipyridyl, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies", 2006 Anachem/SAS Symposium, Livonia, MI, November 9, 2006, presented by N. S. Rannulu.

66.       “Inductive Effects on Cation-Pi Interactions: Structures and Bond Dissociation Energies of Alkali Metal Ion-Halobenzene Complexes”, 2006 Anachem/SAS Symposium, Livonia, MI, November 9, 2006, presented by E. Udonkang.

67.       “Metal Ion Binding Affinities and Activation of Phosphate Esters Studied by Threshold Collision-Induced Dissociation and Theory Calculations”, 2006 Anachem/SAS Symposium, Livonia, MI, November 9, 2006, presented by C. Ruan.

68.       “Studies of the Reactions of Solvated Potassium Ions with Benzene: Dissociation versus Nucleation”, 2006 Anachem/SAS Symposium, Livonia, MI, November 9, 2006, presented by N. Hallowita.

69.       “Inductive Effects on Cation-Pi Interactions: Structures and Bond Dissociation Energies of Alkali Metal Ion-Halobenzene Complexes”, 3rd Wayne State University Undergraduate Research Conference, Detroit, MI, November 10, 2006, presented by E. Udonkang.