Fig. 3
From: Enzyme engineering for functional lipids synthesis: recent advance and perspective
Schematic representation of MD simulation guided rational design for improving lipase activity. a Visually represents the application of Dynamic Cross-Correlation (DCC) analysis, based on MD simulations, to identify the critical interaction area between the propeptide and the lid. (b), the impact on hydrolysis activity is demonstrated through the introduction of mutations via site-directed mutagenesis, organized into three distinct groups. Additional methodologies, including Principal Component Analysis (PCA) and Interaction Graph Modeling (IGM), were also utilized to discern the movement pattern of the propeptide and pinpoint the critical interaction area with the lid. Further detailed information is available in the referenced literature (Wang et al. 2021)