In the aqueous system ,Candida antarctica lipase B was used as the enzyme catalyst to study the degradability of poly (butylene succinate-co-pentanediol succinate ) P (BS-co-PeD) and poly (butylene succinate-co-butylene glutaric acid) (PBS-co-GA) .Enzyme degrada-tion experiments showed that (PBS-co-GA) had better degradation performance ,the compat-ibility of lipase with substrate and the binding free energy were discussed by molecular dy-namics (MD) simulation and molecular docking simulation .According to the molecular sim-ulation ,the RMSD of BGAB-CALB amino acid residues (140-148) is 9 .6 ? ,which is signifi-cantly higher than that of PebSPeD-CALB system 7 .3 ? ,and the binding free energy order is BGAB-CALB> PeDSPeD-CALB> BSB-CALB ,indicating that CALB can catalyze both co-polyesters ,but have better catalytic activity for (PBS-co-GA) ,consistent with the experimen-tal results of enzyme degradation ,indicating that molecular simulation can effectively support the basic experiment .%以南极假丝酵母脂肪酶B(Candida antarctica lipase B,CALB)为酶催化剂,在水相体系中研究了自主合成的聚(丁二酸丁二醇-co-丁二酸戊二醇酯)(PBS-co-PeD)和聚(丁二酸丁二醇-co-戊二酸丁二醇酯)(PBS-co-G A)的降解性能的差异.酶降解实验表明,(PBS-co-G A)具有较优的降解性能,结合分子动力学模拟和分子对接模拟,探讨了脂肪酶对底物的容纳性以及结合自由能.分子模拟结果表明,BGAB-CALB氨基酸残基(140~148)处的RMSD值9.6?明显高于PeDSPeD-CALB体系的7.3?,结合自由能大小为BGAB-CALB>PeDSPeD-CALB>BSB-CALB,表明CALB均可有效催化两种共聚酯,且对(PBS-co-GA)具有更好的催化活性,与酶降解实验结论一致,说明分子模拟可有效辅助证明基础实验.
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