Search for the Optimal Composition of a Reaction Mixture by a Simulated Annealing Algorithm

The problem of determining the optimal initial composition of a reaction mixture was formulated in general terms. The method of solving the formulated problem on the basis of a simulated annealing algorithm was described. Computational experiment was conducted for the Michaelis–Menten enzymatic reaction and the aminomethylation reaction of thiols. Parameters were fitted for efficient algorithm operation. Using the proposed method, the optimal initial composition of a reaction mixture was found to provide a maximum target product yield was found. The efficiency of this algorithm was analyzed by comparison with the results of operation with other optimization methods.