title: Glycosidic-bond hydrolysis mechanism catalyzed by cellulase Cel7A from Trichoderma reesei: a comprehensive theoretical study by performing MD, QM, and QM/MM calculations.
authors.affiliation: State Key Laboratory of Microbial Technology, Shandong University, Jinan, 250100, P. R. China.
authors.forename: Jinghua
authors.initials: J
authors.lastname: Li
authors.forename: Likai
authors.initials: L
authors.lastname: Du
authors.forename: Lushan
authors.initials: L
authors.lastname: Wang
mesh_terms: D002236:Carbohydrate Conformation; D002384:Catalysis; D002475:Cellobiose / Q000737:chemistry* / Q000378:metabolism*; D002480:Cellulase / Q000737:chemistry* / Q000378:metabolism*; D006868:Hydrolysis; D008958:Models, Molecular; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D014242:Trichoderma / Q000201:enzymology*
chemical_list: D002475:Cellobiose; D002480:Cellulase