Cancer is one of the main targets in academic research and its understanding is related to gene regulation through histone methylation. G9a protein is responsible for the methylation of histone 3 Lysine 9 (H3K9), which can perform one or two methylations on this specific residue. Thus, computational techniques were used to describe this reaction through QM/MM simulation using the techniques of SEP, PMF in the Dynamo program and the mechanism in the AMBER program with the methods AM1, AM1D, PM3, PM6 and RM1 determining the best method. the parameters to describe the reaction. The results show that the reaction for deprotonation of Lysine 9 showed better values in the Amber18 program, being close to expected through a direct transfer of Lysine 9 to Tyrosine 1154 with the RM1 method and energy barrier of 27.15 kJ/mol. The transfer of the methyl group from the SAM molecule to Lysine 9 showed that the PM6 method using the Dynamo PMF technique had an energy barrier of 72.80 kJ/mol which is close to that obtained by the experimental data.
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