Abstract

Some of the kinetic parameters of esterifications of aliphatic acids and alcohols involving biocatalysts in nonaqueous media were analyzed using mathematical modeling. The kinetic equations were solved by the modified Runge–Kutta–Merson method, which provided the specified accuracy. The acids of the C₃–C₈ series were used as donors of acyl groups; the alcohols of the C₄–C₁₁ series, as acceptors; and nonimmobilized enzymes Lipozyme CALB and pancreatic lipase, as biocatalysts. An analysis of the calculated data made it possible to evaluate the occurrence of esterification, hydrolysis, and secondary esterification similar to autocatalysis in the system. Secondary esterification occurs because water that formed in primary esterification enters the hydration shell of the active site of enzyme, increasing its catalytic properties.

中文翻译：

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己烷中酯化的酶催化动力学参数分析

摘要

使用数学模型分析了在非水介质中涉及生物催化剂的脂肪酸和醇酯化的一些动力学参数。动力学方程通过改进的 Runge-Kutta-Merson 方法求解，该方法提供了指定的精度。C ₃ -C ₈系列的酸用作酰基的给体；C ₄ -C ₁₁的醇系列，作为受体；和非固定化酶 Lipozyme CALB 和胰脂肪酶，作为生物催化剂。对计算数据的分析使得评估酯化、水解和类似于系统中自催化的二级酯化的发生成为可能。二级酯化的发生是因为一级酯化中形成的水​​进入酶活性位点的水合壳，增加了其催化性能。