Christopher F. Rodriquez

221D Kirkman Hall

337-475-5770

Education

B.S.

University of Toronto (1983)

Toronto, Canada

Ph.D.

York University (1994)

Toronto, Canada

Teaching

Research

My interests are in the application of quantum chemical programs such as Gaussian and Spartan to determine structural properties and energetics of biologically important molecules. These calculated results are directly applicable to the gas phase and solvation effects can be added explicitly or by continuum models. For example, how many water molecules does it take to generate the zwitterionic form of an amino acid such as glycine? No one knows and it is currently being investigated. Other interests include the addition of metals to peptides and how the adduct interacts to cleave specific sites on DNA. The answer could lead to insight about aging and the treatment of cancer. Of course, large systems such as peptides cannot be calculated by ab initio or density functional theory (DFT) methods and a combination such as hybrid QM/MM methods need to be applied. Such fortran codes are being developed and test versions will be used in this lab. Also the current versions of most quantum codes are written in very early forms of fortran which are not amenable to parallelisation and complex instructions. There is an ongoing collaboration with Dr. Ray Poirier (Memorial University) to write faster versions of code.

The combination of both experiments and theory are critical to a fundamental understanding of chemical reactions and as such there is collaboration with experimentalists: Drs. Ron Darbeau (Carbocation Chemistry) and Mark Merchant (Cationic Antibacterial Peptides) at McNeese along with various mass spectrometry groups at York University (Dr. Michael Siu ) and Hong Kong University (Dr. Ivan Chu).

Publications

Elucidation of Fragmentation Mechanisms of Protonated Peptide Ions and their Products: A Case Study on Glycylglycylglycine Using Density Functional theory and Threshold Collision Induced Dissociation. El Aribi et al. Submitted to J. Am. Chem. Soc. May 9, 2002.

Proton Migration and Tautomerism in Protonated Peptides, Rodriquez et al. J. Am. Chem. Soc. 2001, 123, 3006-3012.

Solvent Assisted Intramolecular Proton Transfer in Peptides. Rodriquez et al. J. Phys. Chem. A 2000, 104, 5023-5028.

Molecular Radical Cations of Oligopeptides. Chu et al. J. Phys. Chem. B, 2000, 104, 3393-3397

Isomers of C₂H₄Cl⁺: Structures, Frequencies and Energetics. Rodriquez et al. J. Am. Chem. Soc. 1993, 115, 3263-3269.

Grants and Awards

Kirkman Hall Ron W. Darbeau Mark S. Delaney Mark E. Merchant Jesse R. Ortego Gerald J. Ramelow Ulku S. Ramelow Christopher F. Rodriquez Carol E. Schulte Joan E. Vallee Danette Vines Faculty Home Page
	Christopher F. Rodriquez 221D Kirkman Hall 337-475-5770 Education B.S. University of Toronto (1983) Toronto, Canada Ph.D. York University (1994) Toronto, Canada Teaching Research My interests are in the application of quantum chemical programs such as Gaussian and Spartan to determine structural properties and energetics of biologically important molecules. These calculated results are directly applicable to the gas phase and solvation effects can be added explicitly or by continuum models. For example, how many water molecules does it take to generate the zwitterionic form of an amino acid such as glycine? No one knows and it is currently being investigated. Other interests include the addition of metals to peptides and how the adduct interacts to cleave specific sites on DNA. The answer could lead to insight about aging and the treatment of cancer. Of course, large systems such as peptides cannot be calculated by ab initio or density functional theory (DFT) methods and a combination such as hybrid QM/MM methods need to be applied. Such fortran codes are being developed and test versions will be used in this lab. Also the current versions of most quantum codes are written in very early forms of fortran which are not amenable to parallelisation and complex instructions. There is an ongoing collaboration with Dr. Ray Poirier (Memorial University) to write faster versions of code. The combination of both experiments and theory are critical to a fundamental understanding of chemical reactions and as such there is collaboration with experimentalists: Drs. Ron Darbeau (Carbocation Chemistry) and Mark Merchant (Cationic Antibacterial Peptides) at McNeese along with various mass spectrometry groups at York University (Dr. Michael Siu ) and Hong Kong University (Dr. Ivan Chu). Publications Elucidation of Fragmentation Mechanisms of Protonated Peptide Ions and their Products: A Case Study on Glycylglycylglycine Using Density Functional theory and Threshold Collision Induced Dissociation. El Aribi et al. Submitted to J. Am. Chem. Soc. May 9, 2002. Proton Migration and Tautomerism in Protonated Peptides, Rodriquez et al. J. Am. Chem. Soc. 2001, 123, 3006-3012. Solvent Assisted Intramolecular Proton Transfer in Peptides. Rodriquez et al. J. Phys. Chem. A 2000, 104, 5023-5028. Molecular Radical Cations of Oligopeptides. Chu et al. J. Phys. Chem. B, 2000, 104, 3393-3397 Isomers of C₂H₄Cl⁺: Structures, Frequencies and Energetics. Rodriquez et al. J. Am. Chem. Soc. 1993, 115, 3263-3269. Grants and Awards
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