Computational design of a cutinase for plastic biodegradation by mining molecular dynamics simulations trajectories

• Published in: Computational and structural biotechnology journal Vol. 20; pp. 459 - 470
• Main Authors: Li, Qingbin, Zheng, Yi, Su, Tianyuan, Wang, Qian, Liang, Quanfeng, Zhang, Ziding, Qi, Qingsheng, Tian, Jian
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.01.2022; Research Network of Computational and Structural Biotechnology; Elsevier
• Subjects: biodegradation; biotechnology; cutinase; glass transition temperature; Machine Learning; molecular dynamics; Molecular Dynamics Simulations; PET; polyethylene terephthalates; TfCut2; thermal stability; Thermobifida fusca; Thermostability; Thermostability; Molecular Dynamics Simulations; Machine Learning; TfCut2; PET

[Display omitted] Polyethylene terephthalate (PET) has caused serious environmental concerns but could be degraded at high temperature. Previous studies show that cutinase from Thermobifida fusca KW3 (TfCut2) is capable of degrading and upcycling PET but is limited by its thermal stability. Nowadays...