Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme

► Wild-type and mutant structures of nylon-6 byproduct-degrading enzyme are determined. ► We sampled 25 000 data from 10-35 ns simulations to analyze MD trajectories. ► An importance of water exclusion environment around the catalytic site is proposed. ► A possibility that water behave as an inhibitor of the degradation is suggested.