In this paper

molecular docking

the experiment and molecular simulation were connected to compare the degradation of immobilized onion Pseudomonas lipase (Pseudomonas cepacia lipase (PC)) for poly(butylene succinate) (PBS) based copolymers in chloroform organic phase and water phase. The copolymers were modified by adding 1

4- cyclohexanedimethanol(CHDM) and 1

4-Cyclohexanedicarboxylic acid (CHDA) with six-member ring structure and diethylene glycol (DEG) and ethanol acid (DGA) with ether bond structure. The binding mechanism and degradation diversity for PC lipase and the substrate were illustrated. The results showed that the PBS based copolymers were catalyzed degradation by PC lipase. The free binding energy order for PC and substrate in chloroform was CMSCM

>

DGSDG

>

BDAB

>

BCAB

>

BSB

and the order in water was CMSCM

>

DGSDG

>

BCAB

>

BDAB

>

BSB. The binding energy of CM unit was highest. The enrichment of methylene in CM unit made the most stable docking for substrate and active site of PC. Then PBS-

co

-CHDMS displayed the largest degradation rate. Due to the influence of the solvent effect

the combination for enzyme and substrate kept more stable in chloroform than in water. As a result

the catalytic degradation rate in chloroform was greater than it in water.