Mary T. Rodgers Title Professor Division Physical (Analytical) Education B.S. Illinois State University 1985 Ph.D. California Institute of Technology 1992 Postdoctoral, California Institute of Technology 1992-94 Postdoctoral, University of Utah 1994-97 Office Chem 33 Phone (313)577-2431 E-Mail Group http://chem.wayne.edu/~mrodgers ION Chem http://chem.wayne.edu/ionchem

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 complexes; the mechanisms, energetics and control of fundamental dissociation processes that occur in biopolymers; and the effects of solvation on these systems. Experimental studies make use of guided ion beam and tandem mass spectrometry techniques. Experimental results are enhanced and supported by theoretical electronic structure calculations.

Non-covalent Interactions. Weak, non-covalent forces play key roles in the accurate replication of DNA, protein folding, 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 metal ions and building blocks of large biopolymers (amino acids, nucleic acid bases, etc.), as well as small biopolymers where multiple non-covalent interactions may occur.

Biopolymer Dissociation. 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. 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. Theoretical calculations are performed to obtain model structures and energetics for species and processes under investigation, to provide insight into the reaction or dissociation mechanisms, and to provide the molecular parameters needed for data analysis.

C. Ruan and M. T. Rodgers “Cation-Interactions: Structures and Energetics of Complexation of Na+ and K+ with the Aromatic Amino Acids, Phenylalanine, Tyrosine, and Tryptophan” J. Am. Chem. Soc. 2004, 126, 14600-14610.

Z. Yang and M. T. Rodgers “Influence of Methylation on the Properties of Uracil and Its Noncovalent Interactions with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies” Int. J. Mass Spectrom. 2005, 241, 225-242.

C. Ruan, Z. Yang, N. Hallowita, and M. T. Rodgers “Cation-nteractions with a Model for the Side Chain of Tryptophan: Structures and Absolute Binding Energies of Alakli Metal Cation- Indole Complexes”, J. Phys. Chem. A 2005, 109, 11539-11550.

S. D. M. Chinthaka, Y. Chu, N. S. Rannulu, and M. T. Rodgers “Sodium Cation Affinities of MALDI Matrices Determined by Guided Ion Beam Tandem Mass Spectrometry: Application to Benzoic Acid Derivatives” J. Phys. Chem. A 2006, 110, 1426-1437.

Z. Yang and M. T. Rodgers “Influence of Thioketo Substitution on the Properties of Uracil and Its Noncovalent Interactions with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies” J. Phys. Chem. A 2006, 110, 1455-1468.