Binding process and free energy characteristics of cellulose chain into the catalytic domain of cellobiohydrolase TrCel7A

• Main Authors: Yang, Yanmei, Liu, Yang, Ning, Lulu, Wang, Lushan, Mu, Yuguang, Li, Weifeng
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2021
• Subjects: Science::Biological sciences; Free Energy; Peptides and Proteins
• Online Access: https://hdl.handle.net/10356/151960
• Institution: Nanyang Technological University

It was observed in experiments that the catalytic domain (CD) of Trichoderma reesei Cel7A (TrCel7A) hydrolyzes crystalline cellulose in a processive manner, but the underlying binding mechanism is still unknown. Here, through replica-exchange molecular dynamics simulations, we find that the loading...