Environmental contamination with gas condensate spills is a current issue in contemporary society. In the Russian Federation, the most frequent accidental and natural spills of gas condensate are registered in the Caspian Sea.
The adopted Convention on the legal status of the Caspian Sea (as of 12.08.2018) allows the exploration of the Caspian Sea on the condition of projects’ compliance with environmental requirements and standards established in international agreements, according to which oil and gas production and associated risks must be implemented based on the analysis and objective evaluation of consequences, the use of best technologies in order to ensure safety and preserve ecosystems of the Caspian Sea.
 The studies involving the mechanism of mathematical modeling and computer experiment enable to consideration of a number of factors and conditions, model tasks unavailable for an experimenting researcher, and obtain a priori data. Therefore, it is interesting to study the potential application of mathematical modeling of complex multicomponent molecular systems, a computer experiment, and a quantum-chemical mechanism in order to search and forecast antidotes to hydrogen sulfide.
As a result of the computer experiment using a software package, the main energetic and geometric characteristics of molecules and molecular structures have been obtained. The blockage of amino acids that are structural elements of protein components of the biological cell with hydrogen sulfide is shown in the Signature of active centers scheme. The life processes are completely paralyzed in the points of molecular structures marked with arrows.
The «Signature of active centers» scheme provides a visual representation of modeling results, which makes it possible to visually evaluate the efficiency of the use of antidote. The developed algorithms and software to implement the targeted search for antidotes provide efficient calculations with minimum engagement of researchers’ work.