Insight into the process of product expulsion in cellobiohydrolase Cel6A from Trichoderma reesei by computational modeling

Houhou Huang, Fei Han, Shanshan Guan, Mengdan Qian, Yongfeng Wan, Yaming Shan, Hao Zhang & Song Wang
Glycoside hydrolase cellulase family 6 from Trichoderma reesei (TrCel6A) is an important cellobiohydrolase to hydrolyze cellooligosaccharide into cellobiose. The knowledge of enzymatic mechanisms is critical for improving the conversion efficiency of cellulose into ethanol or other chemicals. However, the process of product expulsion, a key component of enzymatic depolymerization, from TrCel6A has not yet been described in detail. Here, conventional molecular dynamics and steered molecular dynamics (SMD) were applied to study product expulsion from TrCel6A....
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