Mathematical modeling is a promising method enabling in silico calculations with subsequent suggestion of cell membrane protective agents used to reduce the consequences of exposure to hydrogen sulfide-containing gas in emergency situations. This study aimed to investigate the nature of interaction of hydrogen sulfide (H₂S) and N-Acetyl-L-Cycteine (NAC) with the components of cell membranes. We built a mathematical model of interatomic interactions of cell membrane components with H₂S and NAC (two separate models), then made the quantum-chemical calculations using our proprietary technique and set up GAMESS Z-matrices reflecting type and position of atoms in the molecules. The structure of the molecules was optimized with the help of MOPAC package built into ChemOffice. Lecithin-based liposomes in a sulfide solution (with Na₂S being the donor of H and HS ions) were used as an experimental model of the biological membrane. Redox potential in mV was the comparison parameter in assessment of interaction of the H₂S system components and NAC with phospholipid. The results include patterns showing the phospholipid reactive centers blocked by NAC under toxic exposure to H₂S. Liposomal models of cell membranes were formed and redox parameters measured. Biological experiment confirmed the acceptable accuracy of the designed method of calculation of intermolecular interactions when used as a basis for further selection of agents capable of adjusting toxic doses of hydrogen sulfide. Membrane models of H₂S interaction with protein and lecithin were visualized in silico and in vitro. The possibility of using NAC as an H₂S inhibitor has been confirmed.