Computational peptide chemistry
Required AvailabilityThe End of Time
Course Credit?Yes - CH396:398
Advanced computational electronic structure methods will be used to calculate the geometries, vibrational frequencies, energetics, and excited state properties of important compounds of biological interest. Both correlated molecular orbital theory and density functional theory will be used. The focus of the work is on charging of peptides for explaining mass spectrometry results for both cationic and anionic peptides. The cationic work will focus on transition metal ion charging. Both types of studies are relevant to the study of the Human proteome.
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