Computational chemistry approaches in studies on industrial enzymes.
- Author:
Haiyan LIU
1
Author Information
- Publication Type:Journal Article
- Keywords: electrostatic continuum model, enzyme engineering; molecular dynamics; molecular mechanics; quantum mechanics/molecular mechanics
- MeSH: Enzymes; chemistry; genetics; metabolism; Molecular Docking Simulation; Molecular Dynamics Simulation; Mutant Proteins; chemistry; genetics; metabolism; Protein Engineering; Quantum Theory; Static Electricity
- From: Chinese Journal of Biotechnology 2019;35(10):1819-1828
- CountryChina
- Language:Chinese
- 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.
