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Vol 49(2015) N 5 p. 728-735; DOI 10.1134/S0026893315050143 Full Text

M.O. Raznikova1*, V.V. Raznikov2

Probabilistic calculations of biomolecule charge states that generate mass spectra of multiply charged ions

1Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia
2Branch of Talrose Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia

*raznikova.mari@yandex.ru
Received - 2014-10-30; Accepted - 2015-02-09

In this work, information relating to charge states of biomolecule ions in solution obtained using the electrospray ionization mass spectrometry of different biopolymers is analyzed. The data analyses have mainly been carried out by solving an inverse problem of calculating the probabilities of retention of protons and other charge carriers by ionogenic groups of biomolecules with known primary structures. The approach is a new one and has no known to us analogues. A program titled "Decomposition" was developed and used to analyze the charge distribution of ions of native and denatured cytochrome c mass spectra. The possibility of splitting of the charge-state distribution of albumin into normal components, which likely corresponds to various conformational states of the biomolecule, has been demonstrated. The applicability criterion for using previously described method of decomposition of multidimensional charge-state distributions with two charge carriers, e.g., a proton and a sodium ion, to characterize the spatial structure of biopolymers in solution has been formulated. In contrast to known mass-spectrometric approaches, this method does not require the use of enzymatic hydrolysis or collision-induced dissociation of the biopolymers.

electrospray ionization, polyprotonated biomolecules, ionogenic groups, charge carrier retention probabilities, ion charge states, ion charge-state distributions, decomposition of charge-state distributions



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