Enzyme self-aggregation in supramolecular self-assembly of glucose oxidase and catalase: Insight from molecular dynamics simulation based on coarse-grained method

[Display omitted] •Ordered self-assembled system formed when enzyme ratio match graft ratio.•CG-MD was used to reveal the self-assembly of GOX-CD and CAT-AD.•Non-ideal enzyme ratio will cause enzyme self-aggregation.•Self-assembly is not easy to occur under low grafting rate. The self-assembly system of glucose oxidase (GOX) and catalase (CAT) constructed by supramolecular recognition between β-cyclodextrin (β-CD) and adamantane (AD) can effectively increase the yield of gluconic acid. However, it is still not clear how the β-CD/AD grafting rate affects the process of self-assembly and the optimal enzyme ratio. In this work, molecular dynamics simulation based on the coarse-grained (CG) method was applied to simulate the self-assembly process between two enzymes. Compared with the low grafting situation, the high grafting situation realizes the self-assembly process within the reasonable simulation time scale. The results of different enzyme ratios also show great differences under different grafting situations. An ordered supramolecular self-assembly structure can only be formed when the ratio of enzymes (1:2) matches the grafting rate (2:1). The self-aggregation of GOX or CAT occurred in other systems and CAT shows stronger self-aggregation ability.