Virtual substrates screening model of triacylglycerol lipase from <Emphasis Type="Italic">Bacillus thermocatenulanatus</Emphasis> |
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| Authors: | Wei Li Hongchun Li Baishan Fang |
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| Institution: | Key Laboratory for Industrial Biotechnology of Fujian Higher Education, Huaqiao University, Xiamen 361021, Fujian, China; 2. College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China |
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| Abstract: | A reliable 3-D structure of Triacylglycerol lipase from Bacillus thermocatenulanatus was constructed by homology modeling. Under molecular dynamics simulation, it was refined and checked. The model was further used as a receptor to search binding sites and carry out flexible docking with a range of substrates, whose enzyme activities were already measured. By inputting a series of docking results, virtual substrates screening models were established and assessed. Monadic nonlinear solution demanded less dat... |
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| Keywords: | homology modeling molecular docking screening model triacylglycerol lipase |
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