Dynamic Docking-Assisted Engineering of Hydrolases for Efficient PET Depolymerization

• Published in: ACS catalysis Vol. 14; no. 5; pp. 3627 - 3639
• Main Authors: Zheng, Yi, Li, Qingbin, Liu, Pan, Yuan, Yingbo, Dian, Longyang, Wang, Qian, Liang, Quanfeng, Su, Tianyuan, Qi, Qingsheng
• Format: Journal Article
• Language: English
• Published: American Chemical Society 01.03.2024
• Subjects: specific ligand interaction; poly(ethylene terephthalate) (PET); molecular docking; biodepolymerization; affinity energy; molecular dynamics simulation

Poly­(ethylene terephthalate) (PET) is the most abundant polyester plastic and is causing serious environmental pollution. Rapid biological depolymerization of PET waste at a large scale requires powerful engineered enzymes with excellent performance. Here, we designed a computational strategy to an...