Calculation of the Characteristics of the Ionic States of Cytochrome c Biomolecules by a Decomposition Method with Separation of One- and Two-Dimensional Ion Charge Distributions

This work was devoted to the acquisition and analysis of information on the charge state of polyprotonated and polycationated biomolecules based on experimental mass-spectrometric data obtained using the electrospray ionization of the solutions of biopolymers. This was performed by solving an inverse problem for the calculation of the probabilities of the retention of protons and sodium ions by the ionogenic groups of the biomolecules of cytochrome c from equine horse. A probabilistic model and the theoretical description of an algorithm for the two-dimensional decomposition of charge distributions are given. This is a new approach, which does not have analogs in the publications of other authors. The results of calculations performed according to the developed programs—the two-dimensional and one-dimensional decomposition of charge distributions with the selection of components corresponding to structurally homogeneous ions—are discussed.