| Research Projects Supported by HKU's High Performance Computing Facilities |
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| Researchers: |
| Dr Ivan K Chu and Mr Corey N W Lam, Department of Chemistry |
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| Project Title: |
| Formation of Molecular Radical Cations of Oligopeptides |
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| Project Description: |
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The objective of this research is to use a macrocyclic complex ion of copper (II) with a polypeptide as a model compound to investigate the mechanism for the formation of the peptide radical cations and its competitive reactions. The outcome of this work will permit understanding of an important fundamental process. Understanding of metal-centered electron transfer processes is of utmost importance as they are essential to life. The copper (II)-amine-polypeptide complex provides the simplest and most readily tractable model system by which electron-transfer processes can be studied using electrospray tandem mass spectrometry and density functional theory calculations. |
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| Project Duration: |
| 2 Years |
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| Project Significance: |
| The results of this study will provide a better understanding of the intrinsic properties of the electron transfer and the subsequent radical formation process. It will provide the scientific basis to design potentially commercially viable processes to enhance or inhibit the radical peptide formation in a controllable fashion. The fragmentation chemistry of the molecular radical cations is both similar to and different from the protonated peptides. The diverse fragmentation of peptide radical cations provides an alternative means for peptide sequencing. This project provides an excellent opportunity for the training of highly qualified personnel in the areas of mass spectrometry and proteomics, areas of present high demand and expected to be in even higher demand in the near future. |
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| Results Achieved: |
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An Experimental and Theoretical Study of Radical Cationic Tripeptides
Generated by Copper Ligand Complexes Ivan K. Chu, Corey N.W. Lam, Jenny C.Y. Chan, Christopher F. Rodriguez, 51st American Society for Mass Spectrometry Conference, Montréal, Quebec, Canada June, 2003. |
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| Remarks on the Use of High Performance Computing: |
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We will be calculating the ionization energies and proton affinities of representative peptides, and correlating them with our experimental results. Overall, these experiments and calculations will provides us insight on how various factors influence the ionization energy and proton affinity in a peptide. The combination of experimental and theoretical results will maximize our chance to conduct as complete and as informative a study as possible. |
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| Email Address: |
| ivankchu@hku.hk (Dr Chu) |
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