采用分子模拟技术，研究了南极假丝酵母脂肪酶B（ Candida antarctica lipase B，CALB）催化3（4氟苯基）戊二酸酐（3 FGA）不对称醇解的分子机制。首先借助力场修改的Autodock 4�2软件将过渡态底物与CALB进行对接，根据对接自由能差异解析了CALB催化3 FGA与不同醇反应的立体选择性差异，得到的S型底物结合能小于R型底物；其次，基于扭转角机制分析发现，S型底物扭转角小于R型底物，从分子水平上揭示了CALB对S型底物选择性优于R型底物的机制。%We studied enantioselective alcoholysis of 3⁃( 4⁃fluorophenyl ) glutaric anhydride ( 3⁃FGA ) by Candida antarctica lipase B ( CALB ) through molecular simulation technology. The transition state substrates were docked with CALB by using Autodock 4�2 whose force file was modified. The enantioselective difference of the alcoholysis of 3⁃FGA with various alcohols catalyzed by CALB was proved by the differences of binding energy. The binding energy of S⁃enantiomer was smaller than R⁃enantiomer. Furthermore, we also found that the torsional angle of S⁃enantiomer was smaller than R⁃enantiomer through analyzing the torsional angle mechanism, CALB showed an S⁃enantiomer enantiopreference from the molecular level.
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