| This research is directed toward developing the interplay of experimental and computational methods in the area of biological mass spectrometry. The experimental method is that of electrospray ionization mass spectrometry (ES-MS). The computational methods employed are those of semi-empirical quantum mechanics (MOPAC) and molecular modeling. The ES source design has been published in The Journal of the American Society for Mass Spectrometry, (1993, 4, 964-967). The TIC's from peaks in the mass spectra allowed binding constants to be calculated. The experimentally determined binding constants allowed comparison to computational chemistry/molecular modeling results. These results show that the binding occurs at specific, protonated amino acid residues. The stoichiometric ratios of bound crown ether to protein determined from experiment, along with the computational results, have been used to rationalize a protein molecular model that allows predictions to be made about the potential for binding of other small molecules. |
