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Computational chemistry approaches in studies on industrial enzymes / 生物工程学报
Chinese Journal of Biotechnology ; (12): 1819-1828, 2019.
Article in Chinese | WPRIM | ID: wpr-771750
ABSTRACT
We review major computational chemistry techniques applied in industrial enzyme studies, especially approaches intended for guiding enzyme engineering. These include molecular mechanics force field and molecular dynamics simulation, quantum mechanical and combined quantum mechanical/molecular mechanical approaches, electrostatic continuum models, molecular docking, etc. These approaches are essentially introduced from the following two angles for viewing one is about the methods themselves, including the basic concepts, the primary computational results, and potential advantages and limitations; the other is about obtaining valuable information from the respective calculations to guide the design of mutants and mutant libraries.
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Full text: Available Index: WPRIM (Western Pacific) Main subject: Quantum Theory / Protein Engineering / Chemistry / Enzymes / Mutant Proteins / Static Electricity / Molecular Dynamics Simulation / Molecular Docking Simulation / Genetics / Metabolism Language: Chinese Journal: Chinese Journal of Biotechnology Year: 2019 Type: Article

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Full text: Available Index: WPRIM (Western Pacific) Main subject: Quantum Theory / Protein Engineering / Chemistry / Enzymes / Mutant Proteins / Static Electricity / Molecular Dynamics Simulation / Molecular Docking Simulation / Genetics / Metabolism Language: Chinese Journal: Chinese Journal of Biotechnology Year: 2019 Type: Article